(5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine;N-ethylacetamide

C32H51N5O — CID 143056548

IUPAC(5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine;N-ethylacetamide
SMILESC=C/C(=C\C=C(/CCCC)NC)C(C=CC)=N/C(=C\C)NC(CCC)C1=CCC=CN=C1.CCNC(C)=O
InChIInChI=1S/C28H42N4.C4H9NO/c1-7-12-18-25(29-6)20-19-23(10-4)26(15-8-2)31-28(11-5)32-27(16-9-3)24-17-13-14-21-30-22-24;1-3-5-4(2)6/h8,10-11,14-15,17,19-22,27,29,32H,4,7,9,12-13,16,18H2,1-3,5-6H3;3H2,1-2H3,(H,5,6)/b15-8+,23-19+,25-20+,28-11+,31-26+;
InChIKeyKYEAUCRKAXSIMI-PJOOISMUSA-N
MW521.79 g/mol
LogP7.09
Rot. Bonds15

About (5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine;N-ethylacetamide

(5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine;N-ethylacetamide (PubChem CID 143056548) has the molecular formula C32H51N5O and a molecular weight of 521.79 g/mol. Its IUPAC name is (5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine;N-ethylacetamide.

Molecular Properties

Compound Name(5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine;N-ethylacetamide
PubChem CID143056548
Molecular FormulaC32H51N5O
Molecular Weight521.79 g/mol
Exact Mass521.41
IUPAC Name(5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine;N-ethylacetamide
SMILESC=C/C(=C\C=C(/CCCC)NC)C(C=CC)=N/C(=C\C)NC(CCC)C1=CCC=CN=C1.CCNC(C)=O
InChIInChI=1S/C28H42N4.C4H9NO/c1-7-12-18-25(29-6)20-19-23(10-4)26(15-8-2)31-28(11-5)32-27(16-9-3)24-17-13-14-21-30-22-24;1-3-5-4(2)6/h8,10-11,14-15,17,19-22,27,29,32H,4,7,9,12-13,16,18H2,1-3,5-6H3;3H2,1-2H3,(H,5,6)/b15-8+,23-19+,25-20+,28-11+,31-26+;
InChIKeyKYEAUCRKAXSIMI-PJOOISMUSA-N
XLogP7.09
TPSA77.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.79
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine;N-ethylacetamide with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-N-(2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepin-2-yl)acetamide
CID 69028354
N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide;ethane;2-methylprop-1-ene
CID 143347038
N-[[7-ethyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]-N-propan-2-ylformamide
CID 170243851
N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]acetamide
CID 170243853
(5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine
CID 143056549
N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide
CID 143347039
N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]-N-propan-2-ylacetamide
CID 156852619
N-[(1Z,3E,5Z,7E)-8-methyl-3-(methylamino)-6-methylidene-5-(2-methyliminoethylidene)-9-(2-methylpiperidin-1-yl)nona-1,3,7-trienyl]acetamide
CID 177353064

Frequently Asked Questions

What is the IUPAC name of (5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine;N-ethylacetamide?
The IUPAC name of (5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine;N-ethylacetamide (CID 143056548) is (5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine;N-ethylacetamide.
What is the SMILES notation for (5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine;N-ethylacetamide?
The canonical SMILES for (5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine;N-ethylacetamide is C=C/C(=C\C=C(/CCCC)NC)C(C=CC)=N/C(=C\C)NC(CCC)C1=CCC=CN=C1.CCNC(C)=O.
What is the InChIKey of (5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine;N-ethylacetamide?
The InChIKey is KYEAUCRKAXSIMI-PJOOISMUSA-N. The full InChI is InChI=1S/C28H42N4.C4H9NO/c1-7-12-18-25(29-6)20-19-23(10-4)26(15-8-2)31-28(11-5)32-27(16-9-3)24-17-13-14-21-30-22-24;1-3-5-4(2)6/h8,10-11,14-15,17,19-22,27,29,32H,4,7,9,12-13,16,18H2,1-3,5-6H3;3H2,1-2H3,(H,5,6)/b15-8+,23-19+,25-20+,28-11+,31-26+;.
What are the key properties of (5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine;N-ethylacetamide?
(5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine;N-ethylacetamide has a molecular weight of 521.79 g/mol, XLogP of 7.09, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine;N-ethylacetamide is sourced from PubChem (CID 143056548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).