ethyl N-[1-[4-(azepan-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate

C20H31N3O3 — CID 55650062

IUPACethyl N-[1-[4-(azepan-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)NC(C(=O)Nc1ccc(N2CCCCCC2)cc1)C(C)C
InChIInChI=1S/C20H31N3O3/c1-4-26-20(25)22-18(15(2)3)19(24)21-16-9-11-17(12-10-16)23-13-7-5-6-8-14-23/h9-12,15,18H,4-8,13-14H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyGHHGVLVPCDAFEU-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.78
Rot. Bonds6

About ethyl N-[1-[4-(azepan-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate

ethyl N-[1-[4-(azepan-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 55650062) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is ethyl N-[1-[4-(azepan-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[4-(azepan-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID55650062
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Nameethyl N-[1-[4-(azepan-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)NC(C(=O)Nc1ccc(N2CCCCCC2)cc1)C(C)C
InChIInChI=1S/C20H31N3O3/c1-4-26-20(25)22-18(15(2)3)19(24)21-16-9-11-17(12-10-16)23-13-7-5-6-8-14-23/h9-12,15,18H,4-8,13-14H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyGHHGVLVPCDAFEU-UHFFFAOYSA-N
XLogP3.78
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[3-methyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]carbamate
CID 42897624
2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]benzamide
CID 2415620
N-[4-(azepan-1-yl)phenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 56523145
(2R)-2-amino-N-[4-(azepan-1-yl)phenyl]-3-methylbutanamide
CID 79011906
(2R)-2-amino-N-(4-piperidin-1-ylphenyl)propanamide
CID 54996178
ethyl N-[1-(3,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 42958750
ethyl N-[1-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46431121
(2S)-2-amino-N-[4-(azepan-1-yl)phenyl]butanamide
CID 79022944
2-acetamido-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-methylbutanamide
CID 46807379
N-[3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]furan-2-carboxamide
CID 42908988
ethyl N-[3-methyl-1-oxo-1-[2-(4-phenylpiperazin-1-yl)propylamino]butan-2-yl]carbamate
CID 55694708
(2S)-2-(2-ethoxyethoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 94033094

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[4-(azepan-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[4-(azepan-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 55650062) is ethyl N-[1-[4-(azepan-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[4-(azepan-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[4-(azepan-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate is CCOC(=O)NC(C(=O)Nc1ccc(N2CCCCCC2)cc1)C(C)C.
What is the InChIKey of ethyl N-[1-[4-(azepan-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GHHGVLVPCDAFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-4-26-20(25)22-18(15(2)3)19(24)21-16-9-11-17(12-10-16)23-13-7-5-6-8-14-23/h9-12,15,18H,4-8,13-14H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of ethyl N-[1-[4-(azepan-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate?
ethyl N-[1-[4-(azepan-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 361.49 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[4-(azepan-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 55650062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).