ethyl N-[3-[3-chloro-2-(dimethylamino)anilino]-3-oxopropyl]carbamate

C14H20ClN3O3 — CID 60558000

IUPACethyl N-[3-[3-chloro-2-(dimethylamino)anilino]-3-oxopropyl]carbamate
SMILESCCOC(=O)NCCC(=O)Nc1cccc(Cl)c1N(C)C
InChIInChI=1S/C14H20ClN3O3/c1-4-21-14(20)16-9-8-12(19)17-11-7-5-6-10(15)13(11)18(2)3/h5-7H,4,8-9H2,1-3H3,(H,16,20)(H,17,19)
InChIKeyJEKWULXPWQLKBL-UHFFFAOYSA-N
MW313.79 g/mol
LogP2.48
Rot. Bonds6

About ethyl N-[3-[3-chloro-2-(dimethylamino)anilino]-3-oxopropyl]carbamate

ethyl N-[3-[3-chloro-2-(dimethylamino)anilino]-3-oxopropyl]carbamate (PubChem CID 60558000) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is ethyl N-[3-[3-chloro-2-(dimethylamino)anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[3-chloro-2-(dimethylamino)anilino]-3-oxopropyl]carbamate
PubChem CID60558000
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Nameethyl N-[3-[3-chloro-2-(dimethylamino)anilino]-3-oxopropyl]carbamate
SMILESCCOC(=O)NCCC(=O)Nc1cccc(Cl)c1N(C)C
InChIInChI=1S/C14H20ClN3O3/c1-4-21-14(20)16-9-8-12(19)17-11-7-5-6-10(15)13(11)18(2)3/h5-7H,4,8-9H2,1-3H3,(H,16,20)(H,17,19)
InChIKeyJEKWULXPWQLKBL-UHFFFAOYSA-N
XLogP2.48
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl N-[3-[3-chloro-2-(dimethylamino)anilino]-3-oxopropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-[3-chloro-2-(dimethylamino)phenyl]carbamate
CID 61061554
N-[3-chloro-2-(dimethylamino)phenyl]-3-(propan-2-ylamino)propanamide
CID 60853978
ethyl N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]carbamate
CID 47064936
6-[3-chloro-2-(dimethylamino)anilino]-6-oxohexanoic acid
CID 60940353
1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-hydroxyethyl)urea
CID 110894267
1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-methoxyethyl)urea
CID 47226452
N-[3-chloro-2-(dimethylamino)phenyl]-3-(2-nitroanilino)propanamide
CID 55766229
ethyl 2-[3-[(2-chlorobenzoyl)amino]propanoylamino]benzoate
CID 7958134
(2S,3S)-2-amino-N-[3-chloro-2-(dimethylamino)phenyl]-3-methylpentanamide
CID 61154949
2-(1-aminocyclobutyl)-N-[3-chloro-2-(dimethylamino)phenyl]acetamide
CID 79851030
2-amino-N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-3-methylpentanamide
CID 119762097
(2R)-2-amino-N-[3-chloro-2-(dimethylamino)phenyl]pentanamide
CID 103813583

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[3-chloro-2-(dimethylamino)anilino]-3-oxopropyl]carbamate?
The IUPAC name of ethyl N-[3-[3-chloro-2-(dimethylamino)anilino]-3-oxopropyl]carbamate (CID 60558000) is ethyl N-[3-[3-chloro-2-(dimethylamino)anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for ethyl N-[3-[3-chloro-2-(dimethylamino)anilino]-3-oxopropyl]carbamate?
The canonical SMILES for ethyl N-[3-[3-chloro-2-(dimethylamino)anilino]-3-oxopropyl]carbamate is CCOC(=O)NCCC(=O)Nc1cccc(Cl)c1N(C)C.
What is the InChIKey of ethyl N-[3-[3-chloro-2-(dimethylamino)anilino]-3-oxopropyl]carbamate?
The InChIKey is JEKWULXPWQLKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-4-21-14(20)16-9-8-12(19)17-11-7-5-6-10(15)13(11)18(2)3/h5-7H,4,8-9H2,1-3H3,(H,16,20)(H,17,19).
What are the key properties of ethyl N-[3-[3-chloro-2-(dimethylamino)anilino]-3-oxopropyl]carbamate?
ethyl N-[3-[3-chloro-2-(dimethylamino)anilino]-3-oxopropyl]carbamate has a molecular weight of 313.79 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[3-chloro-2-(dimethylamino)anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 60558000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).