4-(4-methoxy-2,3-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide

C19H29N3O3 — CID 110813604

IUPAC4-(4-methoxy-2,3-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(C(=O)c2ccc(OC)c(C)c2C)CC1
InChIInChI=1S/C19H29N3O3/c1-5-9-20-19(24)22-11-6-10-21(12-13-22)18(23)16-7-8-17(25-4)15(3)14(16)2/h7-8H,5-6,9-13H2,1-4H3,(H,20,24)
InChIKeyVZFJEDDNBSMGNT-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.58
Rot. Bonds4

About 4-(4-methoxy-2,3-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide

4-(4-methoxy-2,3-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide (PubChem CID 110813604) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-(4-methoxy-2,3-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(4-methoxy-2,3-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
PubChem CID110813604
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name4-(4-methoxy-2,3-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(C(=O)c2ccc(OC)c(C)c2C)CC1
InChIInChI=1S/C19H29N3O3/c1-5-9-20-19(24)22-11-6-10-21(12-13-22)18(23)16-7-8-17(25-4)15(3)14(16)2/h7-8H,5-6,9-13H2,1-4H3,(H,20,24)
InChIKeyVZFJEDDNBSMGNT-UHFFFAOYSA-N
XLogP2.58
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.58
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-(2,5-dimethoxybenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110813383
azepan-1-yl-(4-methoxy-2,3-dimethylphenyl)methanone
CID 110763192
4-(5-chloro-4-methoxy-2-methylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110813528
4-(4-methoxy-3-methylbenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812267
4-(2-methoxy-4-propan-2-ylbenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812594
N-propyl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811669
(4-methoxy-2,3-dimethylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816899
(2,4-dimethoxy-3-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 110763337
cyclopropyl-[4-(2,4-dimethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110806504
4-(2-methoxy-4,6-dimethylbenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812720
[4-(4-methoxy-2,3-dimethylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 110803082

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2,3-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(4-methoxy-2,3-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide (CID 110813604) is 4-(4-methoxy-2,3-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(4-methoxy-2,3-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(4-methoxy-2,3-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide is CCCNC(=O)N1CCCN(C(=O)c2ccc(OC)c(C)c2C)CC1.
What is the InChIKey of 4-(4-methoxy-2,3-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide?
The InChIKey is VZFJEDDNBSMGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-5-9-20-19(24)22-11-6-10-21(12-13-22)18(23)16-7-8-17(25-4)15(3)14(16)2/h7-8H,5-6,9-13H2,1-4H3,(H,20,24).
What are the key properties of 4-(4-methoxy-2,3-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide?
4-(4-methoxy-2,3-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2,3-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110813604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).