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

C19H29N3O3 — CID 110813465

IUPAC4-(2-methoxy-4,5-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(C(=O)c2cc(C)c(C)cc2OC)CC1
InChIInChI=1S/C19H29N3O3/c1-5-7-20-19(24)22-9-6-8-21(10-11-22)18(23)16-12-14(2)15(3)13-17(16)25-4/h12-13H,5-11H2,1-4H3,(H,20,24)
InChIKeyYEILKIPCBSTULV-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.58
Rot. Bonds4

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

4-(2-methoxy-4,5-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide (PubChem CID 110813465) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-(2-methoxy-4,5-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2-methoxy-4,5-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
PubChem CID110813465
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name4-(2-methoxy-4,5-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(C(=O)c2cc(C)c(C)cc2OC)CC1
InChIInChI=1S/C19H29N3O3/c1-5-7-20-19(24)22-9-6-8-21(10-11-22)18(23)16-12-14(2)15(3)13-17(16)25-4/h12-13H,5-11H2,1-4H3,(H,20,24)
InChIKeyYEILKIPCBSTULV-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-(5-chloro-4-methoxy-2-methylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110813528
4-(2,5-dimethoxybenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110813383
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-(4-methoxy-3-methylbenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812267
[2-methoxy-5-methyl-4-(propylamino)phenyl]-piperidin-1-ylmethanone
CID 166887049
4-(2-methoxy-4,6-dimethylbenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812720
4-(2-methoxy-4-propan-2-ylbenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812594
1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110806864
1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 110809491
1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110806015
cyclopentyl-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807493

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-4,5-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2-methoxy-4,5-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide (CID 110813465) is 4-(2-methoxy-4,5-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2-methoxy-4,5-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2-methoxy-4,5-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide is CCCNC(=O)N1CCCN(C(=O)c2cc(C)c(C)cc2OC)CC1.
What is the InChIKey of 4-(2-methoxy-4,5-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide?
The InChIKey is YEILKIPCBSTULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-5-7-20-19(24)22-9-6-8-21(10-11-22)18(23)16-12-14(2)15(3)13-17(16)25-4/h12-13H,5-11H2,1-4H3,(H,20,24).
What are the key properties of 4-(2-methoxy-4,5-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide?
4-(2-methoxy-4,5-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-(2-methoxy-4,5-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110813465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).