(3Z)-3-[4-[(1,2-dimethyl-2H-pyridin-5-yl)methyl]piperazin-2-ylidene]-1-methoxy-1-N,1-N,2-N-trimethylbutane-1,2-diamine

C20H37N5O — CID 145173480

IUPAC(3Z)-3-[4-[(1,2-dimethyl-2H-pyridin-5-yl)methyl]piperazin-2-ylidene]-1-methoxy-1-N,1-N,2-N-trimethylbutane-1,2-diamine
SMILESCNC(/C(C)=C1/CN(CC2=CN(C)C(C)C=C2)CCN1)C(OC)N(C)C
InChIInChI=1S/C20H37N5O/c1-15-8-9-17(12-24(15)6)13-25-11-10-22-18(14-25)16(2)19(21-3)20(26-7)23(4)5/h8-9,12,15,19-22H,10-11,13-14H2,1-7H3/b18-16-
InChIKeyIODINZPSZZYRBS-VLGSPTGOSA-N
MW363.55 g/mol
LogP1.06
Rot. Bonds7

About (3Z)-3-[4-[(1,2-dimethyl-2H-pyridin-5-yl)methyl]piperazin-2-ylidene]-1-methoxy-1-N,1-N,2-N-trimethylbutane-1,2-diamine

(3Z)-3-[4-[(1,2-dimethyl-2H-pyridin-5-yl)methyl]piperazin-2-ylidene]-1-methoxy-1-N,1-N,2-N-trimethylbutane-1,2-diamine (PubChem CID 145173480) has the molecular formula C20H37N5O and a molecular weight of 363.55 g/mol. Its IUPAC name is (3Z)-3-[4-[(1,2-dimethyl-2H-pyridin-5-yl)methyl]piperazin-2-ylidene]-1-methoxy-1-N,1-N,2-N-trimethylbutane-1,2-diamine.

Molecular Properties

Compound Name(3Z)-3-[4-[(1,2-dimethyl-2H-pyridin-5-yl)methyl]piperazin-2-ylidene]-1-methoxy-1-N,1-N,2-N-trimethylbutane-1,2-diamine
PubChem CID145173480
Molecular FormulaC20H37N5O
Molecular Weight363.55 g/mol
Exact Mass363.30
IUPAC Name(3Z)-3-[4-[(1,2-dimethyl-2H-pyridin-5-yl)methyl]piperazin-2-ylidene]-1-methoxy-1-N,1-N,2-N-trimethylbutane-1,2-diamine
SMILESCNC(/C(C)=C1/CN(CC2=CN(C)C(C)C=C2)CCN1)C(OC)N(C)C
InChIInChI=1S/C20H37N5O/c1-15-8-9-17(12-24(15)6)13-25-11-10-22-18(14-25)16(2)19(21-3)20(26-7)23(4)5/h8-9,12,15,19-22H,10-11,13-14H2,1-7H3/b18-16-
InChIKeyIODINZPSZZYRBS-VLGSPTGOSA-N
XLogP1.06
TPSA43.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.55
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3Z)-3-[4-[(1,2-dimethyl-2H-pyridin-5-yl)methyl]piperazin-2-ylidene]-1-methoxy-1-N,1-N,2-N-trimethylbutane-1,2-diamine with MolForge

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Related Compounds

(3E,5Z)-4,6-dimethyl-N-(1-morpholin-4-ylpropan-2-yl)nona-1,3,5-trien-5-amine
CID 118146494
1-(1-Butan-2-yl-5,6-dimethyl-2-pyridinylidene)-2-[4-(2-methoxyethyl)-4-methylpiperazin-4-ium-1-yl]prop-2-en-1-amine
CID 123648617
1-N-ethyl-4-methoxy-2-N-methyl-1-N-[5-(morpholin-4-ylmethyl)cyclohepta-1,3,4,6-tetraen-1-yl]butane-1,2-diamine
CID 138546581
(3Z,5Z)-N,4-dimethyl-2-morpholin-4-ylhepta-3,5-dien-3-amine
CID 142300770
2-N-[2-(diethylamino)-2-methoxyethyl]-5-(4-ethyl-2-methylpiperazin-1-yl)-4-methylcyclohepta-1,3,5-triene-1,2-diamine;ethane
CID 142828340
4-[(2E)-2-(5-cyclohexa-1,5-dien-1-yl-2-methylidene-1-pyridinyl)-3-methylpenta-2,4-dienyl]morpholine;N-methylethanamine
CID 144748050
(4E,6E)-2-methyl-N-(1-morpholin-4-ylpropan-2-yl)-5,7-bis(prop-1-en-2-yl)undeca-2,4,6-trien-6-amine
CID 144858279
4-[(3S)-3-(5-methyl-1,2-dihydropyridin-6-yl)-5-(5-methyl-1,2,3,6-tetrahydropyridin-6-yl)morpholin-4-yl]butan-1-amine
CID 148405359
1-[2-[3-(methoxymethyl)piperazin-1-yl]benzene-5-id-1-yl]-N,N-dimethylmethanamine;yttrium
CID 155709754
curium;ethane;N-methyl-2-(3-methyl-6-oxa-3,12,18-triazabicyclo[12.3.1]octadeca-14,16-dien-12-yl)-N-(phenylmethyl)ethanamine
CID 177147744
2-N-[2-(diethylamino)-2-methoxyethyl]-5-(4-ethyl-2-methylpiperazin-1-yl)-4-methylcyclohepta-1,3,5-triene-1,2-diamine
CID 142828341

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[4-[(1,2-dimethyl-2H-pyridin-5-yl)methyl]piperazin-2-ylidene]-1-methoxy-1-N,1-N,2-N-trimethylbutane-1,2-diamine?
The IUPAC name of (3Z)-3-[4-[(1,2-dimethyl-2H-pyridin-5-yl)methyl]piperazin-2-ylidene]-1-methoxy-1-N,1-N,2-N-trimethylbutane-1,2-diamine (CID 145173480) is (3Z)-3-[4-[(1,2-dimethyl-2H-pyridin-5-yl)methyl]piperazin-2-ylidene]-1-methoxy-1-N,1-N,2-N-trimethylbutane-1,2-diamine.
What is the SMILES notation for (3Z)-3-[4-[(1,2-dimethyl-2H-pyridin-5-yl)methyl]piperazin-2-ylidene]-1-methoxy-1-N,1-N,2-N-trimethylbutane-1,2-diamine?
The canonical SMILES for (3Z)-3-[4-[(1,2-dimethyl-2H-pyridin-5-yl)methyl]piperazin-2-ylidene]-1-methoxy-1-N,1-N,2-N-trimethylbutane-1,2-diamine is CNC(/C(C)=C1/CN(CC2=CN(C)C(C)C=C2)CCN1)C(OC)N(C)C.
What is the InChIKey of (3Z)-3-[4-[(1,2-dimethyl-2H-pyridin-5-yl)methyl]piperazin-2-ylidene]-1-methoxy-1-N,1-N,2-N-trimethylbutane-1,2-diamine?
The InChIKey is IODINZPSZZYRBS-VLGSPTGOSA-N. The full InChI is InChI=1S/C20H37N5O/c1-15-8-9-17(12-24(15)6)13-25-11-10-22-18(14-25)16(2)19(21-3)20(26-7)23(4)5/h8-9,12,15,19-22H,10-11,13-14H2,1-7H3/b18-16-.
What are the key properties of (3Z)-3-[4-[(1,2-dimethyl-2H-pyridin-5-yl)methyl]piperazin-2-ylidene]-1-methoxy-1-N,1-N,2-N-trimethylbutane-1,2-diamine?
(3Z)-3-[4-[(1,2-dimethyl-2H-pyridin-5-yl)methyl]piperazin-2-ylidene]-1-methoxy-1-N,1-N,2-N-trimethylbutane-1,2-diamine has a molecular weight of 363.55 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[4-[(1,2-dimethyl-2H-pyridin-5-yl)methyl]piperazin-2-ylidene]-1-methoxy-1-N,1-N,2-N-trimethylbutane-1,2-diamine is sourced from PubChem (CID 145173480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).