N-(4-aminophenyl)-3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-N-methylazetidine-1-carboxamide

C21H31N5O2 — CID 70219044

IUPACN-(4-aminophenyl)-3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-N-methylazetidine-1-carboxamide
SMILESCN(C(=O)N1CC(C(=O)N2CCCN(C3CCC3)CC2)C1)c1ccc(N)cc1
InChIInChI=1S/C21H31N5O2/c1-23(18-8-6-17(22)7-9-18)21(28)26-14-16(15-26)20(27)25-11-3-10-24(12-13-25)19-4-2-5-19/h6-9,16,19H,2-5,10-15,22H2,1H3
InChIKeyRKOGATNRNHFPKM-UHFFFAOYSA-N
MW385.51 g/mol
LogP1.84
Rot. Bonds3

About N-(4-aminophenyl)-3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-N-methylazetidine-1-carboxamide

N-(4-aminophenyl)-3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-N-methylazetidine-1-carboxamide (PubChem CID 70219044) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-(4-aminophenyl)-3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-N-methylazetidine-1-carboxamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-N-methylazetidine-1-carboxamide
PubChem CID70219044
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC NameN-(4-aminophenyl)-3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-N-methylazetidine-1-carboxamide
SMILESCN(C(=O)N1CC(C(=O)N2CCCN(C3CCC3)CC2)C1)c1ccc(N)cc1
InChIInChI=1S/C21H31N5O2/c1-23(18-8-6-17(22)7-9-18)21(28)26-14-16(15-26)20(27)25-11-3-10-24(12-13-25)19-4-2-5-19/h6-9,16,19H,2-5,10-15,22H2,1H3
InChIKeyRKOGATNRNHFPKM-UHFFFAOYSA-N
XLogP1.84
TPSA73.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-(4-aminobenzoyl)azetidin-3-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone
CID 70221560
N-(4-aminophenyl)-2-(4-cyclopropylpiperazin-1-yl)-N-methylacetamide
CID 61440037
[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 58243437
N-(4-aminophenyl)-N-methyl-2-piperidin-1-ylacetamide
CID 22569644
cyclobutyl-(4-cycloheptylpiperazin-1-yl)methanone
CID 113074947
[5-[3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidine-1-carbonyl]-2-pyridinyl] acetate
CID 175270953
(4-cyclobutyl-1,4-diazepan-1-yl)-[3-[(6-ethanimidoyl-3-pyridinyl)-methylamino]azetidin-1-yl]methanone
CID 143888787
azetidin-3-yl-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;(4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-methylpyrimidine-5-carbonyl)azetidin-3-yl]methanone;2-methylpyrimidine-5-carboxylic acid
CID 159024872
3-(4-cyclohexylpiperazine-1-carbonyl)bicyclo[3.3.1]nonan-9-one
CID 136515729
(4-aminophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 119842939
N-(3-aminophenyl)-N-methylazepane-1-carboxamide
CID 79152179
[4-(4-cyclopentylpiperazine-1-carbonyl)cyclohexyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 112815528

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-N-methylazetidine-1-carboxamide?
The IUPAC name of N-(4-aminophenyl)-3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-N-methylazetidine-1-carboxamide (CID 70219044) is N-(4-aminophenyl)-3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-N-methylazetidine-1-carboxamide.
What is the SMILES notation for N-(4-aminophenyl)-3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-N-methylazetidine-1-carboxamide?
The canonical SMILES for N-(4-aminophenyl)-3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-N-methylazetidine-1-carboxamide is CN(C(=O)N1CC(C(=O)N2CCCN(C3CCC3)CC2)C1)c1ccc(N)cc1.
What is the InChIKey of N-(4-aminophenyl)-3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-N-methylazetidine-1-carboxamide?
The InChIKey is RKOGATNRNHFPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-23(18-8-6-17(22)7-9-18)21(28)26-14-16(15-26)20(27)25-11-3-10-24(12-13-25)19-4-2-5-19/h6-9,16,19H,2-5,10-15,22H2,1H3.
What are the key properties of N-(4-aminophenyl)-3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-N-methylazetidine-1-carboxamide?
N-(4-aminophenyl)-3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-N-methylazetidine-1-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-N-methylazetidine-1-carboxamide is sourced from PubChem (CID 70219044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).