ethane;N-[6-(imidazol-1-ylmethyl)cyclohepta-1,6-dien-1-yl]formamide

C16H27N3O — CID 143246262

IUPACethane;N-[6-(imidazol-1-ylmethyl)cyclohepta-1,6-dien-1-yl]formamide
SMILESCC.CC.O=CNC1=CCCCC(Cn2ccnc2)=C1
InChIInChI=1S/C12H15N3O.2C2H6/c16-10-14-12-4-2-1-3-11(7-12)8-15-6-5-13-9-15;2*1-2/h4-7,9-10H,1-3,8H2,(H,14,16);2*1-2H3
InChIKeyFCECTOHUIDGKEI-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.68
Rot. Bonds4

About ethane;N-[6-(imidazol-1-ylmethyl)cyclohepta-1,6-dien-1-yl]formamide

ethane;N-[6-(imidazol-1-ylmethyl)cyclohepta-1,6-dien-1-yl]formamide (PubChem CID 143246262) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is ethane;N-[6-(imidazol-1-ylmethyl)cyclohepta-1,6-dien-1-yl]formamide.

Molecular Properties

Compound Nameethane;N-[6-(imidazol-1-ylmethyl)cyclohepta-1,6-dien-1-yl]formamide
PubChem CID143246262
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Nameethane;N-[6-(imidazol-1-ylmethyl)cyclohepta-1,6-dien-1-yl]formamide
SMILESCC.CC.O=CNC1=CCCCC(Cn2ccnc2)=C1
InChIInChI=1S/C12H15N3O.2C2H6/c16-10-14-12-4-2-1-3-11(7-12)8-15-6-5-13-9-15;2*1-2/h4-7,9-10H,1-3,8H2,(H,14,16);2*1-2H3
InChIKeyFCECTOHUIDGKEI-UHFFFAOYSA-N
XLogP3.68
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-[(E)-octadec-9-enyl]imidazole-1-carboxamide
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N-octadec-9-enylimidazole-1-carboxamide
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4-(2-imidazol-1-ylethyl)-2,3,6,7-tetrahydro-1H-azepine
CID 91135795
4-cyclohexa-1,3-dien-1-yl-5-(cyclohexylamino)-3-(3-imidazol-1-ylpropyl)-1H-imidazol-2-one
CID 91525605
N-cyclohexyl-3-ethenyl-2-[(2-imidazol-1-ylacetyl)-(2-methylpenta-2,4-dienyl)amino]-4-methylpent-3-enamide
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N-(3-imidazol-1-ylpropyl)-2-(2-methylprop-1-enyl)-3-prop-1-en-2-ylhexa-2,4-dienamide
CID 123581719
1-[2-[2-Imidazol-1-ylethyl(methyl)amino]ethyl]-2,3,4,6,7,8-hexahydrocyclohepta[b]pyridin-8-amine
CID 134503125
5-Cyclohexa-1,3-dien-1-yl-4-cyclohexylimino-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one
CID 136351613
N'-[2-(methylideneamino)-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-N'-[(1-prop-2-enylimidazol-2-yl)methyl]butane-1,4-diamine
CID 138722879

Frequently Asked Questions

What is the IUPAC name of ethane;N-[6-(imidazol-1-ylmethyl)cyclohepta-1,6-dien-1-yl]formamide?
The IUPAC name of ethane;N-[6-(imidazol-1-ylmethyl)cyclohepta-1,6-dien-1-yl]formamide (CID 143246262) is ethane;N-[6-(imidazol-1-ylmethyl)cyclohepta-1,6-dien-1-yl]formamide.
What is the SMILES notation for ethane;N-[6-(imidazol-1-ylmethyl)cyclohepta-1,6-dien-1-yl]formamide?
The canonical SMILES for ethane;N-[6-(imidazol-1-ylmethyl)cyclohepta-1,6-dien-1-yl]formamide is CC.CC.O=CNC1=CCCCC(Cn2ccnc2)=C1.
What is the InChIKey of ethane;N-[6-(imidazol-1-ylmethyl)cyclohepta-1,6-dien-1-yl]formamide?
The InChIKey is FCECTOHUIDGKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O.2C2H6/c16-10-14-12-4-2-1-3-11(7-12)8-15-6-5-13-9-15;2*1-2/h4-7,9-10H,1-3,8H2,(H,14,16);2*1-2H3.
What are the key properties of ethane;N-[6-(imidazol-1-ylmethyl)cyclohepta-1,6-dien-1-yl]formamide?
ethane;N-[6-(imidazol-1-ylmethyl)cyclohepta-1,6-dien-1-yl]formamide has a molecular weight of 277.41 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[6-(imidazol-1-ylmethyl)cyclohepta-1,6-dien-1-yl]formamide is sourced from PubChem (CID 143246262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).