1-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclopentylcyclohexane-1-carboxamide

C27H33N5O3 — CID 1083882

IUPAC1-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclopentylcyclohexane-1-carboxamide
SMILESCOc1ccc(N(C(=O)Cn2nnc3ccccc32)C2(C(=O)NC3CCCC3)CCCCC2)cc1
InChIInChI=1S/C27H33N5O3/c1-35-22-15-13-21(14-16-22)32(25(33)19-31-24-12-6-5-11-23(24)29-30-31)27(17-7-2-8-18-27)26(34)28-20-9-3-4-10-20/h5-6,11-16,20H,2-4,7-10,17-19H2,1H3,(H,28,34)
InChIKeyLUAZMHGYRVKZHP-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.23
Rot. Bonds7

About 1-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclopentylcyclohexane-1-carboxamide

1-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclopentylcyclohexane-1-carboxamide (PubChem CID 1083882) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclopentylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclopentylcyclohexane-1-carboxamide
PubChem CID1083882
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name1-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclopentylcyclohexane-1-carboxamide
SMILESCOc1ccc(N(C(=O)Cn2nnc3ccccc32)C2(C(=O)NC3CCCC3)CCCCC2)cc1
InChIInChI=1S/C27H33N5O3/c1-35-22-15-13-21(14-16-22)32(25(33)19-31-24-12-6-5-11-23(24)29-30-31)27(17-7-2-8-18-27)26(34)28-20-9-3-4-10-20/h5-6,11-16,20H,2-4,7-10,17-19H2,1H3,(H,28,34)
InChIKeyLUAZMHGYRVKZHP-UHFFFAOYSA-N
XLogP4.23
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclopentylcyclohexane-1-carboxamide?
The IUPAC name of 1-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclopentylcyclohexane-1-carboxamide (CID 1083882) is 1-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclopentylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclopentylcyclohexane-1-carboxamide?
The canonical SMILES for 1-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclopentylcyclohexane-1-carboxamide is COc1ccc(N(C(=O)Cn2nnc3ccccc32)C2(C(=O)NC3CCCC3)CCCCC2)cc1.
What is the InChIKey of 1-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclopentylcyclohexane-1-carboxamide?
The InChIKey is LUAZMHGYRVKZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-35-22-15-13-21(14-16-22)32(25(33)19-31-24-12-6-5-11-23(24)29-30-31)27(17-7-2-8-18-27)26(34)28-20-9-3-4-10-20/h5-6,11-16,20H,2-4,7-10,17-19H2,1H3,(H,28,34).
What are the key properties of 1-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclopentylcyclohexane-1-carboxamide?
1-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclopentylcyclohexane-1-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclopentylcyclohexane-1-carboxamide is sourced from PubChem (CID 1083882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).