N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-3-(4-methoxyphenyl)benzamide

C21H22N2O3 — CID 131935116

IUPACN-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-3-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(-c2cccc(C(=O)N[C@@H]3CC=CC[C@H]3C(N)=O)c2)cc1
InChIInChI=1S/C21H22N2O3/c1-26-17-11-9-14(10-12-17)15-5-4-6-16(13-15)21(25)23-19-8-3-2-7-18(19)20(22)24/h2-6,9-13,18-19H,7-8H2,1H3,(H2,22,24)(H,23,25)/t18-,19-/m1/s1
InChIKeyBQNOJDSMHTZYBU-RTBURBONSA-N
MW350.42 g/mol
LogP2.91
Rot. Bonds5

About N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-3-(4-methoxyphenyl)benzamide

N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-3-(4-methoxyphenyl)benzamide (PubChem CID 131935116) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-3-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-3-(4-methoxyphenyl)benzamide
PubChem CID131935116
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC NameN-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-3-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(-c2cccc(C(=O)N[C@@H]3CC=CC[C@H]3C(N)=O)c2)cc1
InChIInChI=1S/C21H22N2O3/c1-26-17-11-9-14(10-12-17)15-5-4-6-16(13-15)21(25)23-19-8-3-2-7-18(19)20(22)24/h2-6,9-13,18-19H,7-8H2,1H3,(H2,22,24)(H,23,25)/t18-,19-/m1/s1
InChIKeyBQNOJDSMHTZYBU-RTBURBONSA-N
XLogP2.91
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-3-(4-methoxyphenyl)benzamide?
The IUPAC name of N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-3-(4-methoxyphenyl)benzamide (CID 131935116) is N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-3-(4-methoxyphenyl)benzamide.
What is the SMILES notation for N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-3-(4-methoxyphenyl)benzamide?
The canonical SMILES for N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-3-(4-methoxyphenyl)benzamide is COc1ccc(-c2cccc(C(=O)N[C@@H]3CC=CC[C@H]3C(N)=O)c2)cc1.
What is the InChIKey of N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-3-(4-methoxyphenyl)benzamide?
The InChIKey is BQNOJDSMHTZYBU-RTBURBONSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-26-17-11-9-14(10-12-17)15-5-4-6-16(13-15)21(25)23-19-8-3-2-7-18(19)20(22)24/h2-6,9-13,18-19H,7-8H2,1H3,(H2,22,24)(H,23,25)/t18-,19-/m1/s1.
What are the key properties of N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-3-(4-methoxyphenyl)benzamide?
N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-3-(4-methoxyphenyl)benzamide has a molecular weight of 350.42 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-3-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 131935116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).