N-ethyl-1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepane-4-carboxamide

C23H30N2O3 — CID 58851187

IUPACN-ethyl-1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepane-4-carboxamide
SMILESCCNC(=O)C1(c2cccc(OC)c2)CCCN(c2ccccc2OC)CC1
InChIInChI=1S/C23H30N2O3/c1-4-24-22(26)23(18-9-7-10-19(17-18)27-2)13-8-15-25(16-14-23)20-11-5-6-12-21(20)28-3/h5-7,9-12,17H,4,8,13-16H2,1-3H3,(H,24,26)
InChIKeyDUJWVDQNFKYEMQ-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.77
Rot. Bonds6

About N-ethyl-1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepane-4-carboxamide

N-ethyl-1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepane-4-carboxamide (PubChem CID 58851187) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is N-ethyl-1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepane-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepane-4-carboxamide
PubChem CID58851187
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC NameN-ethyl-1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepane-4-carboxamide
SMILESCCNC(=O)C1(c2cccc(OC)c2)CCCN(c2ccccc2OC)CC1
InChIInChI=1S/C23H30N2O3/c1-4-24-22(26)23(18-9-7-10-19(17-18)27-2)13-8-15-25(16-14-23)20-11-5-6-12-21(20)28-3/h5-7,9-12,17H,4,8,13-16H2,1-3H3,(H,24,26)
InChIKeyDUJWVDQNFKYEMQ-UHFFFAOYSA-N
XLogP3.77
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepane-4-carboxamide?
The IUPAC name of N-ethyl-1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepane-4-carboxamide (CID 58851187) is N-ethyl-1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepane-4-carboxamide.
What is the SMILES notation for N-ethyl-1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepane-4-carboxamide?
The canonical SMILES for N-ethyl-1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepane-4-carboxamide is CCNC(=O)C1(c2cccc(OC)c2)CCCN(c2ccccc2OC)CC1.
What is the InChIKey of N-ethyl-1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepane-4-carboxamide?
The InChIKey is DUJWVDQNFKYEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-4-24-22(26)23(18-9-7-10-19(17-18)27-2)13-8-15-25(16-14-23)20-11-5-6-12-21(20)28-3/h5-7,9-12,17H,4,8,13-16H2,1-3H3,(H,24,26).
What are the key properties of N-ethyl-1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepane-4-carboxamide?
N-ethyl-1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepane-4-carboxamide has a molecular weight of 382.50 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepane-4-carboxamide is sourced from PubChem (CID 58851187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).