N-[2-[(5Z)-6-ethyl-5-prop-2-enylidene-4H-pyridin-3-yl]-2-imino-1-(3-methylcycloheptyl)ethyl]-2-methylhex-4-en-1-amine

C27H43N3 — CID 123967000

IUPACN-[2-[(5Z)-6-ethyl-5-prop-2-enylidene-4H-pyridin-3-yl]-2-imino-1-(3-methylcycloheptyl)ethyl]-2-methylhex-4-en-1-amine
SMILES[H]/N=C(\C1=CN=C(CC)/C(=C\C=C)C1)C(NCC(C)CC=CC)C1CCCCC(C)C1
InChIInChI=1S/C27H43N3/c1-6-9-13-21(5)18-30-27(23-15-11-10-14-20(4)16-23)26(28)24-17-22(12-7-2)25(8-3)29-19-24/h6-7,9,12,19-21,23,27-28,30H,2,8,10-11,13-18H2,1,3-5H3/b9-6?,22-12-,28-26+
InChIKeyXTCRWYGYPPESBO-UQTYXBOYSA-N
MW409.66 g/mol
LogP7.03
Rot. Bonds10

About N-[2-[(5Z)-6-ethyl-5-prop-2-enylidene-4H-pyridin-3-yl]-2-imino-1-(3-methylcycloheptyl)ethyl]-2-methylhex-4-en-1-amine

N-[2-[(5Z)-6-ethyl-5-prop-2-enylidene-4H-pyridin-3-yl]-2-imino-1-(3-methylcycloheptyl)ethyl]-2-methylhex-4-en-1-amine (PubChem CID 123967000) has the molecular formula C27H43N3 and a molecular weight of 409.66 g/mol. Its IUPAC name is N-[2-[(5Z)-6-ethyl-5-prop-2-enylidene-4H-pyridin-3-yl]-2-imino-1-(3-methylcycloheptyl)ethyl]-2-methylhex-4-en-1-amine.

Molecular Properties

Compound NameN-[2-[(5Z)-6-ethyl-5-prop-2-enylidene-4H-pyridin-3-yl]-2-imino-1-(3-methylcycloheptyl)ethyl]-2-methylhex-4-en-1-amine
PubChem CID123967000
Molecular FormulaC27H43N3
Molecular Weight409.66 g/mol
Exact Mass409.35
IUPAC NameN-[2-[(5Z)-6-ethyl-5-prop-2-enylidene-4H-pyridin-3-yl]-2-imino-1-(3-methylcycloheptyl)ethyl]-2-methylhex-4-en-1-amine
SMILES[H]/N=C(\C1=CN=C(CC)/C(=C\C=C)C1)C(NCC(C)CC=CC)C1CCCCC(C)C1
InChIInChI=1S/C27H43N3/c1-6-9-13-21(5)18-30-27(23-15-11-10-14-20(4)16-23)26(28)24-17-22(12-7-2)25(8-3)29-19-24/h6-7,9,12,19-21,23,27-28,30H,2,8,10-11,13-18H2,1,3-5H3/b9-6?,22-12-,28-26+
InChIKeyXTCRWYGYPPESBO-UQTYXBOYSA-N
XLogP7.03
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexa-2,4-dien-1-yl-4-(3,3-dimethyl-2-methylidenepentyl)imino-3-fluoro-N-methylpentan-1-amine
CID 154993301
(9E)-4-cyclohexa-1,3-dien-1-yl-9-cyclohexa-1,5-dien-1-yl-2-methyl-11-methylimino-8-[(Z)-prop-1-enyl]dodeca-1,9-dien-6-amine
CID 88992140
(2R)-3-[(Z)-2-aminoprop-1-enyl]imino-N-[1-[2-[(2E,4Z,7Z)-6-methylidenenona-2,4,7-trien-2-yl]cyclopropyl]ethenyl]pent-4-en-2-amine
CID 88998058
(2Z,4Z)-5-cyclohex-2-en-1-yl-1-N-[5-(3,4-dihydro-2H-pyrrol-5-yl)cyclohexa-1,5-dien-1-yl]hepta-2,4-diene-1,4-diamine
CID 89531193
N-methyl-1-[6-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]cyclohexa-1,5-dien-1-yl]ethanamine
CID 91045781
7-ethyl-5-(2-piperidin-4-ylethyl)-4H-azepine
CID 123370701
4-(2,2-dimethylazepan-4-yl)-6,6-dimethyl-N-propan-2-ylcyclohepta-2,4-dien-1-imine
CID 123405820
(3Z,5E)-2-N-[(3Z)-3-butan-2-ylidene-4-methyliminocyclohexa-1,5-dien-1-yl]-6-N-(2,5-dimethylheptan-3-yl)-3-ethenyl-5-methylhepta-1,3,5-triene-2,6-diamine
CID 134187705
(E)-[(2Z)-4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-3-ethyl-2,8,8-trimethyl-6-methylimino-4,7,9,10-tetrahydro-1H-1-benzazocin-5-ylidene]methanamine
CID 137483431
4-N-(3-cyclohexyl-6-ethenylimino-5-methyliminocyclohexa-1,3-dien-1-yl)cyclohexane-1,4-diamine
CID 139426731
butane;(4Z)-1-(4,5-dimethylpyrrolidin-3-yl)-3-propan-2-ylidene-N-prop-1-en-2-ylhepta-4,6-dien-2-imine;ethane
CID 141901858
4-(1-cycloheptylethenylamino)-N'-methylcyclohexa-1,5-diene-1-carboximidamide
CID 141972576

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-6-ethyl-5-prop-2-enylidene-4H-pyridin-3-yl]-2-imino-1-(3-methylcycloheptyl)ethyl]-2-methylhex-4-en-1-amine?
The IUPAC name of N-[2-[(5Z)-6-ethyl-5-prop-2-enylidene-4H-pyridin-3-yl]-2-imino-1-(3-methylcycloheptyl)ethyl]-2-methylhex-4-en-1-amine (CID 123967000) is N-[2-[(5Z)-6-ethyl-5-prop-2-enylidene-4H-pyridin-3-yl]-2-imino-1-(3-methylcycloheptyl)ethyl]-2-methylhex-4-en-1-amine.
What is the SMILES notation for N-[2-[(5Z)-6-ethyl-5-prop-2-enylidene-4H-pyridin-3-yl]-2-imino-1-(3-methylcycloheptyl)ethyl]-2-methylhex-4-en-1-amine?
The canonical SMILES for N-[2-[(5Z)-6-ethyl-5-prop-2-enylidene-4H-pyridin-3-yl]-2-imino-1-(3-methylcycloheptyl)ethyl]-2-methylhex-4-en-1-amine is [H]/N=C(\C1=CN=C(CC)/C(=C\C=C)C1)C(NCC(C)CC=CC)C1CCCCC(C)C1.
What is the InChIKey of N-[2-[(5Z)-6-ethyl-5-prop-2-enylidene-4H-pyridin-3-yl]-2-imino-1-(3-methylcycloheptyl)ethyl]-2-methylhex-4-en-1-amine?
The InChIKey is XTCRWYGYPPESBO-UQTYXBOYSA-N. The full InChI is InChI=1S/C27H43N3/c1-6-9-13-21(5)18-30-27(23-15-11-10-14-20(4)16-23)26(28)24-17-22(12-7-2)25(8-3)29-19-24/h6-7,9,12,19-21,23,27-28,30H,2,8,10-11,13-18H2,1,3-5H3/b9-6?,22-12-,28-26+.
What are the key properties of N-[2-[(5Z)-6-ethyl-5-prop-2-enylidene-4H-pyridin-3-yl]-2-imino-1-(3-methylcycloheptyl)ethyl]-2-methylhex-4-en-1-amine?
N-[2-[(5Z)-6-ethyl-5-prop-2-enylidene-4H-pyridin-3-yl]-2-imino-1-(3-methylcycloheptyl)ethyl]-2-methylhex-4-en-1-amine has a molecular weight of 409.66 g/mol, XLogP of 7.03, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-6-ethyl-5-prop-2-enylidene-4H-pyridin-3-yl]-2-imino-1-(3-methylcycloheptyl)ethyl]-2-methylhex-4-en-1-amine is sourced from PubChem (CID 123967000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).