1-ethyl-4-(2-methylpropyl)piperazine;2-methyl-N-(1-methylpiperidin-4-yl)propanamide;2-methyl-1-(1-methylpiperidin-2-yl)propan-1-one;2-methyl-1-(1-methylpiperidin-3-yl)propan-1-one

C40H80N6O3 — CID 158507072

IUPAC1-ethyl-4-(2-methylpropyl)piperazine;2-methyl-N-(1-methylpiperidin-4-yl)propanamide;2-methyl-1-(1-methylpiperidin-2-yl)propan-1-one;2-methyl-1-(1-methylpiperidin-3-yl)propan-1-one
SMILESCC(C)C(=O)C1CCCCN1C.CC(C)C(=O)C1CCCN(C)C1.CC(C)C(=O)NC1CCN(C)CC1.CCN1CCN(CC(C)C)CC1
InChIInChI=1S/C10H20N2O.C10H22N2.2C10H19NO/c1-8(2)10(13)11-9-4-6-12(3)7-5-9;1-4-11-5-7-12(8-6-11)9-10(2)3;1-8(2)10(12)9-5-4-6-11(3)7-9;1-8(2)10(12)9-6-4-5-7-11(9)3/h8-9H,4-7H2,1-3H3,(H,11,13);10H,4-9H2,1-3H3;2*8-9H,4-7H2,1-3H3
InChIKeyHKOZZRCIONLKLC-UHFFFAOYSA-N
MW693.12 g/mol
LogP5.38
Rot. Bonds9

About 1-ethyl-4-(2-methylpropyl)piperazine;2-methyl-N-(1-methylpiperidin-4-yl)propanamide;2-methyl-1-(1-methylpiperidin-2-yl)propan-1-one;2-methyl-1-(1-methylpiperidin-3-yl)propan-1-one

1-ethyl-4-(2-methylpropyl)piperazine;2-methyl-N-(1-methylpiperidin-4-yl)propanamide;2-methyl-1-(1-methylpiperidin-2-yl)propan-1-one;2-methyl-1-(1-methylpiperidin-3-yl)propan-1-one (PubChem CID 158507072) has the molecular formula C40H80N6O3 and a molecular weight of 693.12 g/mol. Its IUPAC name is 1-ethyl-4-(2-methylpropyl)piperazine;2-methyl-N-(1-methylpiperidin-4-yl)propanamide;2-methyl-1-(1-methylpiperidin-2-yl)propan-1-one;2-methyl-1-(1-methylpiperidin-3-yl)propan-1-one.

Molecular Properties

Compound Name1-ethyl-4-(2-methylpropyl)piperazine;2-methyl-N-(1-methylpiperidin-4-yl)propanamide;2-methyl-1-(1-methylpiperidin-2-yl)propan-1-one;2-methyl-1-(1-methylpiperidin-3-yl)propan-1-one
PubChem CID158507072
Molecular FormulaC40H80N6O3
Molecular Weight693.12 g/mol
Exact Mass692.63
IUPAC Name1-ethyl-4-(2-methylpropyl)piperazine;2-methyl-N-(1-methylpiperidin-4-yl)propanamide;2-methyl-1-(1-methylpiperidin-2-yl)propan-1-one;2-methyl-1-(1-methylpiperidin-3-yl)propan-1-one
SMILESCC(C)C(=O)C1CCCCN1C.CC(C)C(=O)C1CCCN(C)C1.CC(C)C(=O)NC1CCN(C)CC1.CCN1CCN(CC(C)C)CC1
InChIInChI=1S/C10H20N2O.C10H22N2.2C10H19NO/c1-8(2)10(13)11-9-4-6-12(3)7-5-9;1-4-11-5-7-12(8-6-11)9-10(2)3;1-8(2)10(12)9-5-4-6-11(3)7-9;1-8(2)10(12)9-6-4-5-7-11(9)3/h8-9H,4-7H2,1-3H3,(H,11,13);10H,4-9H2,1-3H3;2*8-9H,4-7H2,1-3H3
InChIKeyHKOZZRCIONLKLC-UHFFFAOYSA-N
XLogP5.38
TPSA79.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.12
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(1R,3AS,10AR,10BS)-2-Acetyldecahydro-1H,4H-pyrido[3,2,1-IJ][1,6]naphthyridin-1-YL]-N-[2-(4-ethyl-1-piperazinyl)ethyl]butanamide
CID 110195859
4-[(1R,3AS,10AR,10BS)-2-Acetyldecahydro-1H,4H-pyrido[3,2,1-IJ][1,6]naphthyridin-1-YL]-N-[2-(1-piperidinyl)ethyl]butanamide
CID 110195814
(2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1,4-bis(piperidine-4-carbonyl)piperazine-2-carboxamide
CID 25391103
4-{4-[(1R,3aS,10aS,10bS)-2-acetyldecahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]butanoyl}tetrahydro-2(1H)-pyrazinone
CID 110195822
2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 134804232
2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-N-(3-piperidin-1-ylpropyl)acetamide
CID 134804316
N-[3-(4-methylpiperazin-1-yl)propyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide
CID 134804454
N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide
CID 134804510
N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide
CID 134804518
N,3-dimethyl-2-[5-methyl-3-[methyl-[2-[methyl-[2-(methylamino)butanoyl]amino]butanoyl]amino]-2-oxopiperidin-1-yl]-N-[5-methyl-2-oxo-1-(2-oxononan-3-yl)piperidin-3-yl]butanamide
CID 20675849
N,3-dimethyl-2-[5-methyl-3-[methyl-[2-[methyl-[2-(methylamino)butanoyl]amino]butanoyl]amino]-2-oxopiperidin-1-yl]-N-[5-methyl-2-oxo-1-(2-oxooctan-3-yl)piperidin-3-yl]butanamide
CID 20675850
2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]piperidin-1-yl]-N-(2,7-dimethyl-3,6-dioxooctan-4-yl)acetamide
CID 20871712

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(2-methylpropyl)piperazine;2-methyl-N-(1-methylpiperidin-4-yl)propanamide;2-methyl-1-(1-methylpiperidin-2-yl)propan-1-one;2-methyl-1-(1-methylpiperidin-3-yl)propan-1-one?
The IUPAC name of 1-ethyl-4-(2-methylpropyl)piperazine;2-methyl-N-(1-methylpiperidin-4-yl)propanamide;2-methyl-1-(1-methylpiperidin-2-yl)propan-1-one;2-methyl-1-(1-methylpiperidin-3-yl)propan-1-one (CID 158507072) is 1-ethyl-4-(2-methylpropyl)piperazine;2-methyl-N-(1-methylpiperidin-4-yl)propanamide;2-methyl-1-(1-methylpiperidin-2-yl)propan-1-one;2-methyl-1-(1-methylpiperidin-3-yl)propan-1-one.
What is the SMILES notation for 1-ethyl-4-(2-methylpropyl)piperazine;2-methyl-N-(1-methylpiperidin-4-yl)propanamide;2-methyl-1-(1-methylpiperidin-2-yl)propan-1-one;2-methyl-1-(1-methylpiperidin-3-yl)propan-1-one?
The canonical SMILES for 1-ethyl-4-(2-methylpropyl)piperazine;2-methyl-N-(1-methylpiperidin-4-yl)propanamide;2-methyl-1-(1-methylpiperidin-2-yl)propan-1-one;2-methyl-1-(1-methylpiperidin-3-yl)propan-1-one is CC(C)C(=O)C1CCCCN1C.CC(C)C(=O)C1CCCN(C)C1.CC(C)C(=O)NC1CCN(C)CC1.CCN1CCN(CC(C)C)CC1.
What is the InChIKey of 1-ethyl-4-(2-methylpropyl)piperazine;2-methyl-N-(1-methylpiperidin-4-yl)propanamide;2-methyl-1-(1-methylpiperidin-2-yl)propan-1-one;2-methyl-1-(1-methylpiperidin-3-yl)propan-1-one?
The InChIKey is HKOZZRCIONLKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O.C10H22N2.2C10H19NO/c1-8(2)10(13)11-9-4-6-12(3)7-5-9;1-4-11-5-7-12(8-6-11)9-10(2)3;1-8(2)10(12)9-5-4-6-11(3)7-9;1-8(2)10(12)9-6-4-5-7-11(9)3/h8-9H,4-7H2,1-3H3,(H,11,13);10H,4-9H2,1-3H3;2*8-9H,4-7H2,1-3H3.
What are the key properties of 1-ethyl-4-(2-methylpropyl)piperazine;2-methyl-N-(1-methylpiperidin-4-yl)propanamide;2-methyl-1-(1-methylpiperidin-2-yl)propan-1-one;2-methyl-1-(1-methylpiperidin-3-yl)propan-1-one?
1-ethyl-4-(2-methylpropyl)piperazine;2-methyl-N-(1-methylpiperidin-4-yl)propanamide;2-methyl-1-(1-methylpiperidin-2-yl)propan-1-one;2-methyl-1-(1-methylpiperidin-3-yl)propan-1-one has a molecular weight of 693.12 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(2-methylpropyl)piperazine;2-methyl-N-(1-methylpiperidin-4-yl)propanamide;2-methyl-1-(1-methylpiperidin-2-yl)propan-1-one;2-methyl-1-(1-methylpiperidin-3-yl)propan-1-one is sourced from PubChem (CID 158507072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).