N-[(1E,3Z)-1,4-diamino-4-cycloheptylbuta-1,3-dienyl]-2-(4-methoxyphenyl)acetamide

C20H29N3O2 — CID 144928500

IUPACN-[(1E,3Z)-1,4-diamino-4-cycloheptylbuta-1,3-dienyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N/C(N)=C/C=C(\N)C2CCCCCC2)cc1
InChIInChI=1S/C20H29N3O2/c1-25-17-10-8-15(9-11-17)14-20(24)23-19(22)13-12-18(21)16-6-4-2-3-5-7-16/h8-13,16H,2-7,14,21-22H2,1H3,(H,23,24)/b18-12-,19-13+
InChIKeyFNXBYKAMXVHPIF-MGYAYREDSA-N
MW343.47 g/mol
LogP2.97
Rot. Bonds6

About N-[(1E,3Z)-1,4-diamino-4-cycloheptylbuta-1,3-dienyl]-2-(4-methoxyphenyl)acetamide

N-[(1E,3Z)-1,4-diamino-4-cycloheptylbuta-1,3-dienyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 144928500) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is N-[(1E,3Z)-1,4-diamino-4-cycloheptylbuta-1,3-dienyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(1E,3Z)-1,4-diamino-4-cycloheptylbuta-1,3-dienyl]-2-(4-methoxyphenyl)acetamide
PubChem CID144928500
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC NameN-[(1E,3Z)-1,4-diamino-4-cycloheptylbuta-1,3-dienyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N/C(N)=C/C=C(\N)C2CCCCCC2)cc1
InChIInChI=1S/C20H29N3O2/c1-25-17-10-8-15(9-11-17)14-20(24)23-19(22)13-12-18(21)16-6-4-2-3-5-7-16/h8-13,16H,2-7,14,21-22H2,1H3,(H,23,24)/b18-12-,19-13+
InChIKeyFNXBYKAMXVHPIF-MGYAYREDSA-N
XLogP2.97
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 965816
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2-(4-methoxyphenyl)-N-[(1S,2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]cyclohexyl]acetamide
CID 1012646
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CID 94817277
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N-[[2-(bromomethyl)cyclohexyl]methyl]-2-(4-methoxyphenyl)acetamide
CID 114317378
N-[4-(cycloheptylamino)phenyl]-2-(4-methoxyphenyl)acetamide
CID 112985000
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CID 110287930
N-[6-(cyclopentylamino)pyridazin-3-yl]-2-(4-methoxyphenyl)acetamide
CID 113038853
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CID 61127076
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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z)-1,4-diamino-4-cycloheptylbuta-1,3-dienyl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[(1E,3Z)-1,4-diamino-4-cycloheptylbuta-1,3-dienyl]-2-(4-methoxyphenyl)acetamide (CID 144928500) is N-[(1E,3Z)-1,4-diamino-4-cycloheptylbuta-1,3-dienyl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[(1E,3Z)-1,4-diamino-4-cycloheptylbuta-1,3-dienyl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[(1E,3Z)-1,4-diamino-4-cycloheptylbuta-1,3-dienyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)N/C(N)=C/C=C(\N)C2CCCCCC2)cc1.
What is the InChIKey of N-[(1E,3Z)-1,4-diamino-4-cycloheptylbuta-1,3-dienyl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is FNXBYKAMXVHPIF-MGYAYREDSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-25-17-10-8-15(9-11-17)14-20(24)23-19(22)13-12-18(21)16-6-4-2-3-5-7-16/h8-13,16H,2-7,14,21-22H2,1H3,(H,23,24)/b18-12-,19-13+.
What are the key properties of N-[(1E,3Z)-1,4-diamino-4-cycloheptylbuta-1,3-dienyl]-2-(4-methoxyphenyl)acetamide?
N-[(1E,3Z)-1,4-diamino-4-cycloheptylbuta-1,3-dienyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 343.47 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z)-1,4-diamino-4-cycloheptylbuta-1,3-dienyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 144928500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).