N-(4-butylphenyl)-4-(3-cyclopropylpropanoyl)-1,4-diazepane-1-carboxamide

C22H33N3O2 — CID 24948113

IUPACN-(4-butylphenyl)-4-(3-cyclopropylpropanoyl)-1,4-diazepane-1-carboxamide
SMILESCCCCc1ccc(NC(=O)N2CCCN(C(=O)CCC3CC3)CC2)cc1
InChIInChI=1S/C22H33N3O2/c1-2-3-5-18-8-11-20(12-9-18)23-22(27)25-15-4-14-24(16-17-25)21(26)13-10-19-6-7-19/h8-9,11-12,19H,2-7,10,13-17H2,1H3,(H,23,27)
InChIKeyWXKYELNBGIZGGX-UHFFFAOYSA-N
MW371.53 g/mol
LogP4.29
Rot. Bonds7

About N-(4-butylphenyl)-4-(3-cyclopropylpropanoyl)-1,4-diazepane-1-carboxamide

N-(4-butylphenyl)-4-(3-cyclopropylpropanoyl)-1,4-diazepane-1-carboxamide (PubChem CID 24948113) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is N-(4-butylphenyl)-4-(3-cyclopropylpropanoyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-4-(3-cyclopropylpropanoyl)-1,4-diazepane-1-carboxamide
PubChem CID24948113
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC NameN-(4-butylphenyl)-4-(3-cyclopropylpropanoyl)-1,4-diazepane-1-carboxamide
SMILESCCCCc1ccc(NC(=O)N2CCCN(C(=O)CCC3CC3)CC2)cc1
InChIInChI=1S/C22H33N3O2/c1-2-3-5-18-8-11-20(12-9-18)23-22(27)25-15-4-14-24(16-17-25)21(26)13-10-19-6-7-19/h8-9,11-12,19H,2-7,10,13-17H2,1H3,(H,23,27)
InChIKeyWXKYELNBGIZGGX-UHFFFAOYSA-N
XLogP4.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-butylphenyl)pyrrolidine-1-carboxamide
CID 6467545
tert-butyl 4-[(4-butylphenyl)carbamoyl]-1,4-diazepane-1-carboxylate
CID 59143338
N-(4-butylphenyl)-4-methylpiperidine-1-carboxamide
CID 115581766
N-(4-butylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110890423
N-(4-butylphenyl)-3-cyclopentylpropanamide
CID 4076618
N-[4-(3-hydroxypropyl)phenyl]azetidine-1-carboxamide
CID 143227744
4-[(4-butylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide
CID 9240911
N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pentanamide
CID 110314338
N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]heptanamide
CID 3578514
2-[1-[(4-butylphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64617432
1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-5-(4-methylphenyl)pentan-1-one
CID 60602172
(3R)-N-(4-methylphenyl)-3-(3-oxo-3-piperidin-1-ylpropyl)piperidine-1-carboxamide
CID 95056824

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-4-(3-cyclopropylpropanoyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-butylphenyl)-4-(3-cyclopropylpropanoyl)-1,4-diazepane-1-carboxamide (CID 24948113) is N-(4-butylphenyl)-4-(3-cyclopropylpropanoyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-butylphenyl)-4-(3-cyclopropylpropanoyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-butylphenyl)-4-(3-cyclopropylpropanoyl)-1,4-diazepane-1-carboxamide is CCCCc1ccc(NC(=O)N2CCCN(C(=O)CCC3CC3)CC2)cc1.
What is the InChIKey of N-(4-butylphenyl)-4-(3-cyclopropylpropanoyl)-1,4-diazepane-1-carboxamide?
The InChIKey is WXKYELNBGIZGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-2-3-5-18-8-11-20(12-9-18)23-22(27)25-15-4-14-24(16-17-25)21(26)13-10-19-6-7-19/h8-9,11-12,19H,2-7,10,13-17H2,1H3,(H,23,27).
What are the key properties of N-(4-butylphenyl)-4-(3-cyclopropylpropanoyl)-1,4-diazepane-1-carboxamide?
N-(4-butylphenyl)-4-(3-cyclopropylpropanoyl)-1,4-diazepane-1-carboxamide has a molecular weight of 371.53 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-4-(3-cyclopropylpropanoyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 24948113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).