N-[3-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide

C19H27N3O3 — CID 110806834

IUPACN-[3-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)N2CCCN(C(=O)CC(C)C)CC2)c1
InChIInChI=1S/C19H27N3O3/c1-14(2)12-18(24)21-8-5-9-22(11-10-21)19(25)16-6-4-7-17(13-16)20-15(3)23/h4,6-7,13-14H,5,8-12H2,1-3H3,(H,20,23)
InChIKeyDPMXUCWYIVEWKI-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.37
Rot. Bonds4

About N-[3-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide

N-[3-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide (PubChem CID 110806834) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is N-[3-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
PubChem CID110806834
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC NameN-[3-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)N2CCCN(C(=O)CC(C)C)CC2)c1
InChIInChI=1S/C19H27N3O3/c1-14(2)12-18(24)21-8-5-9-22(11-10-21)19(25)16-6-4-7-17(13-16)20-15(3)23/h4,6-7,13-14H,5,8-12H2,1-3H3,(H,20,23)
InChIKeyDPMXUCWYIVEWKI-UHFFFAOYSA-N
XLogP2.37
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 110808690
4-(3-acetamidobenzoyl)-N,N-dimethylpiperazine-1-carboxamide
CID 38724570
N-[3-[4-[3-(dimethylamino)propanoyl]piperazine-1-carbonyl]phenyl]acetamide
CID 110666185
N-[3-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108546400
N-[3-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108545962
N-[3-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108546521
N-[3-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108547121
tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 51123070
N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide
CID 26159915
N-[3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]phenyl]acetamide
CID 33140395
1-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea
CID 55649667
N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
CID 47289091

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The IUPAC name of N-[3-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide (CID 110806834) is N-[3-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide is CC(=O)Nc1cccc(C(=O)N2CCCN(C(=O)CC(C)C)CC2)c1.
What is the InChIKey of N-[3-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The InChIKey is DPMXUCWYIVEWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-14(2)12-18(24)21-8-5-9-22(11-10-21)19(25)16-6-4-7-17(13-16)20-15(3)23/h4,6-7,13-14H,5,8-12H2,1-3H3,(H,20,23).
What are the key properties of N-[3-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide?
N-[3-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide has a molecular weight of 345.44 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 110806834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).