3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-N-phenylpiperidine-1-carboxamide

C26H32N4O4 — CID 47071368

IUPAC3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-N-phenylpiperidine-1-carboxamide
SMILESCOc1ccccc1C(=O)N1CCCN(C(=O)C2CCCN(C(=O)Nc3ccccc3)C2)CC1
InChIInChI=1S/C26H32N4O4/c1-34-23-13-6-5-12-22(23)25(32)29-16-8-15-28(17-18-29)24(31)20-9-7-14-30(19-20)26(33)27-21-10-3-2-4-11-21/h2-6,10-13,20H,7-9,14-19H2,1H3,(H,27,33)
InChIKeyDCIYWCPMEXITEX-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.31
Rot. Bonds4

About 3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-N-phenylpiperidine-1-carboxamide

3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-N-phenylpiperidine-1-carboxamide (PubChem CID 47071368) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-N-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-N-phenylpiperidine-1-carboxamide
PubChem CID47071368
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-N-phenylpiperidine-1-carboxamide
SMILESCOc1ccccc1C(=O)N1CCCN(C(=O)C2CCCN(C(=O)Nc3ccccc3)C2)CC1
InChIInChI=1S/C26H32N4O4/c1-34-23-13-6-5-12-22(23)25(32)29-16-8-15-28(17-18-29)24(31)20-9-7-14-30(19-20)26(33)27-21-10-3-2-4-11-21/h2-6,10-13,20H,7-9,14-19H2,1H3,(H,27,33)
InChIKeyDCIYWCPMEXITEX-UHFFFAOYSA-N
XLogP3.31
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-N-phenylpiperidine-1-carboxamide?
The IUPAC name of 3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-N-phenylpiperidine-1-carboxamide (CID 47071368) is 3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-N-phenylpiperidine-1-carboxamide.
What is the SMILES notation for 3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-N-phenylpiperidine-1-carboxamide?
The canonical SMILES for 3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-N-phenylpiperidine-1-carboxamide is COc1ccccc1C(=O)N1CCCN(C(=O)C2CCCN(C(=O)Nc3ccccc3)C2)CC1.
What is the InChIKey of 3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-N-phenylpiperidine-1-carboxamide?
The InChIKey is DCIYWCPMEXITEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-34-23-13-6-5-12-22(23)25(32)29-16-8-15-28(17-18-29)24(31)20-9-7-14-30(19-20)26(33)27-21-10-3-2-4-11-21/h2-6,10-13,20H,7-9,14-19H2,1H3,(H,27,33).
What are the key properties of 3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-N-phenylpiperidine-1-carboxamide?
3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-N-phenylpiperidine-1-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-N-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 47071368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).