2-(dimethylamino)-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]acetamide

C21H34N6O2 — CID 135233325

IUPAC2-(dimethylamino)-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]acetamide
SMILESCN(C)CC(=O)NC1CC=C(c2ccc(NCC(C)(C)C)c(N(C)N=O)n2)CC1
InChIInChI=1S/C21H34N6O2/c1-21(2,3)14-22-18-12-11-17(24-20(18)27(6)25-29)15-7-9-16(10-8-15)23-19(28)13-26(4)5/h7,11-12,16,22H,8-10,13-14H2,1-6H3,(H,23,28)
InChIKeyWMLPPMMRMSXPLS-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.27
Rot. Bonds8

About 2-(dimethylamino)-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]acetamide

2-(dimethylamino)-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]acetamide (PubChem CID 135233325) has the molecular formula C21H34N6O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]acetamide
PubChem CID135233325
Molecular FormulaC21H34N6O2
Molecular Weight402.54 g/mol
Exact Mass402.27
IUPAC Name2-(dimethylamino)-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]acetamide
SMILESCN(C)CC(=O)NC1CC=C(c2ccc(NCC(C)(C)C)c(N(C)N=O)n2)CC1
InChIInChI=1S/C21H34N6O2/c1-21(2,3)14-22-18-12-11-17(24-20(18)27(6)25-29)15-7-9-16(10-8-15)23-19(28)13-26(4)5/h7,11-12,16,22H,8-10,13-14H2,1-6H3,(H,23,28)
InChIKeyWMLPPMMRMSXPLS-UHFFFAOYSA-N
XLogP3.27
TPSA89.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(dimethylamino)-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]acetamide with MolForge

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Related Compounds

L-375378
CID 154118
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-[6-methyl-3-((R)-1-methyl-2-phenyl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-acetamide
CID 11796404
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-[6-methyl-3-((S)-1-methyl-2-phenyl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-acetamide
CID 10835917
2-(3-Amino-6-methyl-2-oxo-2H-pyrazin-1-yl)-N-(6-amino-2-methyl-pyridin-3-ylmethyl)-acetamide
CID 44289619
(2S)-2-(methylamino)-N-(2-oxo-1-phenyl-3,4-dihydropyrido[3,2-d]pyrimidin-6-yl)propanamide
CID 70979938
(2S)-2-(methylamino)-N-(2-oxo-1-phenyl-3-propyl-4H-pyrido[3,2-d]pyrimidin-6-yl)propanamide
CID 70980437
(2S)-N-(1,3-dimethyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl)-2-(methylamino)propanamide
CID 70980168
(2S)-2-(methylamino)-N-(2-oxo-3-propan-2-yl-1,4-dihydropyrido[3,2-d]pyrimidin-6-yl)propanamide
CID 70982189
N1-(6-methylpyridin-2-yl)-N2-(3-phenylpropyl)oxalamide
CID 44997614
N'-(6-methyl-2-pyridinyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)oxamide
CID 108522417
2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[1-(6-methyl-2-pyridinyl)propyl]acetamide
CID 70718351
2-ethyl-N-(6-methyl-2-pyridinyl)-3-oxopiperazine-1-carboxamide
CID 75484734

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]acetamide (CID 135233325) is 2-(dimethylamino)-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]acetamide is CN(C)CC(=O)NC1CC=C(c2ccc(NCC(C)(C)C)c(N(C)N=O)n2)CC1.
What is the InChIKey of 2-(dimethylamino)-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]acetamide?
The InChIKey is WMLPPMMRMSXPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O2/c1-21(2,3)14-22-18-12-11-17(24-20(18)27(6)25-29)15-7-9-16(10-8-15)23-19(28)13-26(4)5/h7,11-12,16,22H,8-10,13-14H2,1-6H3,(H,23,28).
What are the key properties of 2-(dimethylamino)-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]acetamide?
2-(dimethylamino)-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]acetamide has a molecular weight of 402.54 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]acetamide is sourced from PubChem (CID 135233325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).