4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide

C20H31N3O3 — CID 110813893

IUPAC4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(C(=O)Cc2cc(C)cc(C)c2OC)CC1
InChIInChI=1S/C20H31N3O3/c1-5-7-21-20(25)23-9-6-8-22(10-11-23)18(24)14-17-13-15(2)12-16(3)19(17)26-4/h12-13H,5-11,14H2,1-4H3,(H,21,25)
InChIKeyUQPNTALJMVTHEN-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.51
Rot. Bonds5

About 4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide

4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide (PubChem CID 110813893) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
PubChem CID110813893
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(C(=O)Cc2cc(C)cc(C)c2OC)CC1
InChIInChI=1S/C20H31N3O3/c1-5-7-21-20(25)23-9-6-8-22(10-11-23)18(24)14-17-13-15(2)12-16(3)19(17)26-4/h12-13H,5-11,14H2,1-4H3,(H,21,25)
InChIKeyUQPNTALJMVTHEN-UHFFFAOYSA-N
XLogP2.51
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-propyl-4-[2-(2,4,5-trimethylphenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813895
2-(2-methoxy-3,5-dimethylphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110769302
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(2-methoxy-3,5-dimethylphenyl)ethanone
CID 110810167
N-propyl-4-[2-(2,3,5,6-tetramethylphenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813853
N-propyl-4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813965
1-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]piperidin-4-one
CID 98019322
4-(2-methoxy-4,5-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110813465
4-(2-methoxy-4,6-dimethylbenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812720
4-[2-(4-fluorophenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 110811568
4-[2-(3-methoxyphenyl)acetyl]-N-propylpiperazine-1-carboxamide
CID 110811012
1-[4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110815924
4-(4-methoxy-2,3-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110813604

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide (CID 110813893) is 4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide is CCCNC(=O)N1CCCN(C(=O)Cc2cc(C)cc(C)c2OC)CC1.
What is the InChIKey of 4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide?
The InChIKey is UQPNTALJMVTHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-5-7-21-20(25)23-9-6-8-22(10-11-23)18(24)14-17-13-15(2)12-16(3)19(17)26-4/h12-13H,5-11,14H2,1-4H3,(H,21,25).
What are the key properties of 4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide?
4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110813893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).