4-(5-chloro-4-methoxy-2-methylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide

C18H26ClN3O3 — CID 110813528

IUPAC4-(5-chloro-4-methoxy-2-methylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(C(=O)c2cc(Cl)c(OC)cc2C)CC1
InChIInChI=1S/C18H26ClN3O3/c1-4-6-20-18(24)22-8-5-7-21(9-10-22)17(23)14-12-15(19)16(25-3)11-13(14)2/h11-12H,4-10H2,1-3H3,(H,20,24)
InChIKeyMSFUHSUOYGTGBU-UHFFFAOYSA-N
MW367.88 g/mol
LogP2.92
Rot. Bonds4

About 4-(5-chloro-4-methoxy-2-methylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide

4-(5-chloro-4-methoxy-2-methylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide (PubChem CID 110813528) has the molecular formula C18H26ClN3O3 and a molecular weight of 367.88 g/mol. Its IUPAC name is 4-(5-chloro-4-methoxy-2-methylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(5-chloro-4-methoxy-2-methylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
PubChem CID110813528
Molecular FormulaC18H26ClN3O3
Molecular Weight367.88 g/mol
Exact Mass367.17
IUPAC Name4-(5-chloro-4-methoxy-2-methylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(C(=O)c2cc(Cl)c(OC)cc2C)CC1
InChIInChI=1S/C18H26ClN3O3/c1-4-6-20-18(24)22-8-5-7-21(9-10-22)17(23)14-12-15(19)16(25-3)11-13(14)2/h11-12H,4-10H2,1-3H3,(H,20,24)
InChIKeyMSFUHSUOYGTGBU-UHFFFAOYSA-N
XLogP2.92
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methoxy-4,5-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110813465
4-(4-methoxy-2,3-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110813604
4-(4-ethoxy-2,5-dimethylbenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812410
4-(2,5-dimethoxybenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110813383
4-(4-methoxy-3-methylbenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812267
4-(2-methoxy-4,6-dimethylbenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812720
1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110806015
ethyl 4-(5-chloro-4-ethoxy-2-methylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808998
1-[4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110805791
methyl 4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110808771
1-[4-(4,5-dimethoxy-2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110805556
4-(5-chloro-2-methoxy-4-methylbenzoyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 110812493

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-4-methoxy-2-methylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(5-chloro-4-methoxy-2-methylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide (CID 110813528) is 4-(5-chloro-4-methoxy-2-methylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(5-chloro-4-methoxy-2-methylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(5-chloro-4-methoxy-2-methylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide is CCCNC(=O)N1CCCN(C(=O)c2cc(Cl)c(OC)cc2C)CC1.
What is the InChIKey of 4-(5-chloro-4-methoxy-2-methylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide?
The InChIKey is MSFUHSUOYGTGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O3/c1-4-6-20-18(24)22-8-5-7-21(9-10-22)17(23)14-12-15(19)16(25-3)11-13(14)2/h11-12H,4-10H2,1-3H3,(H,20,24).
What are the key properties of 4-(5-chloro-4-methoxy-2-methylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide?
4-(5-chloro-4-methoxy-2-methylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide has a molecular weight of 367.88 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-4-methoxy-2-methylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110813528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).