4-[2-[(3-chlorobenzoyl)amino]-4-(propan-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide

C25H32ClN5O3 — CID 15604776

IUPAC4-[2-[(3-chlorobenzoyl)amino]-4-(propan-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(c2ccc(C(=O)NC(C)C)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H32ClN5O3/c1-4-27-25(34)31-12-6-11-30(13-14-31)22-10-9-19(23(32)28-17(2)3)16-21(22)29-24(33)18-7-5-8-20(26)15-18/h5,7-10,15-17H,4,6,11-14H2,1-3H3,(H,27,34)(H,28,32)(H,29,33)
InChIKeyVOLHEDJKVLFUHL-UHFFFAOYSA-N
MW486.02 g/mol
LogP3.97
Rot. Bonds6

About 4-[2-[(3-chlorobenzoyl)amino]-4-(propan-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide

4-[2-[(3-chlorobenzoyl)amino]-4-(propan-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide (PubChem CID 15604776) has the molecular formula C25H32ClN5O3 and a molecular weight of 486.02 g/mol. Its IUPAC name is 4-[2-[(3-chlorobenzoyl)amino]-4-(propan-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(3-chlorobenzoyl)amino]-4-(propan-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
PubChem CID15604776
Molecular FormulaC25H32ClN5O3
Molecular Weight486.02 g/mol
Exact Mass485.22
IUPAC Name4-[2-[(3-chlorobenzoyl)amino]-4-(propan-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(c2ccc(C(=O)NC(C)C)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H32ClN5O3/c1-4-27-25(34)31-12-6-11-30(13-14-31)22-10-9-19(23(32)28-17(2)3)16-21(22)29-24(33)18-7-5-8-20(26)15-18/h5,7-10,15-17H,4,6,11-14H2,1-3H3,(H,27,34)(H,28,32)(H,29,33)
InChIKeyVOLHEDJKVLFUHL-UHFFFAOYSA-N
XLogP3.97
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.02
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-chlorobenzoyl)amino]-4-(propan-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-[(3-chlorobenzoyl)amino]-4-(propan-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide (CID 15604776) is 4-[2-[(3-chlorobenzoyl)amino]-4-(propan-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-[(3-chlorobenzoyl)amino]-4-(propan-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-[(3-chlorobenzoyl)amino]-4-(propan-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide is CCNC(=O)N1CCCN(c2ccc(C(=O)NC(C)C)cc2NC(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[2-[(3-chlorobenzoyl)amino]-4-(propan-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The InChIKey is VOLHEDJKVLFUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O3/c1-4-27-25(34)31-12-6-11-30(13-14-31)22-10-9-19(23(32)28-17(2)3)16-21(22)29-24(33)18-7-5-8-20(26)15-18/h5,7-10,15-17H,4,6,11-14H2,1-3H3,(H,27,34)(H,28,32)(H,29,33).
What are the key properties of 4-[2-[(3-chlorobenzoyl)amino]-4-(propan-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
4-[2-[(3-chlorobenzoyl)amino]-4-(propan-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide has a molecular weight of 486.02 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-chlorobenzoyl)amino]-4-(propan-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 15604776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).