(3-chloro-4-methylquinolin-2-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C20H25ClN2O4 — CID 8948698

IUPAC(3-chloro-4-methylquinolin-2-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCc1c(Cl)c(COC(=O)CCCNC(=O)OC(C)(C)C)nc2ccccc12
InChIInChI=1S/C20H25ClN2O4/c1-13-14-8-5-6-9-15(14)23-16(18(13)21)12-26-17(24)10-7-11-22-19(25)27-20(2,3)4/h5-6,8-9H,7,10-12H2,1-4H3,(H,22,25)
InChIKeyBSBHNZRARBPVFT-UHFFFAOYSA-N
MW392.88 g/mol
LogP4.54
Rot. Bonds6

About (3-chloro-4-methylquinolin-2-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

(3-chloro-4-methylquinolin-2-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 8948698) has the molecular formula C20H25ClN2O4 and a molecular weight of 392.88 g/mol. Its IUPAC name is (3-chloro-4-methylquinolin-2-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name(3-chloro-4-methylquinolin-2-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID8948698
Molecular FormulaC20H25ClN2O4
Molecular Weight392.88 g/mol
Exact Mass392.15
IUPAC Name(3-chloro-4-methylquinolin-2-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCc1c(Cl)c(COC(=O)CCCNC(=O)OC(C)(C)C)nc2ccccc12
InChIInChI=1S/C20H25ClN2O4/c1-13-14-8-5-6-9-15(14)23-16(18(13)21)12-26-17(24)10-7-11-22-19(25)27-20(2,3)4/h5-6,8-9H,7,10-12H2,1-4H3,(H,22,25)
InChIKeyBSBHNZRARBPVFT-UHFFFAOYSA-N
XLogP4.54
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3-chloro-4-methylquinolin-2-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate 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

benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870
tert-butyl N-[[1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidin-3-yl]methyl]carbamate
CID 60587914
tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
CID 11291507
(3-chloro-4-methylquinolin-2-yl)methyl 2-(1,2-benzoxazol-3-yl)acetate
CID 8985221
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948659
tert-butyl N-[(3-chloroquinoxalin-2-yl)methyl]carbamate
CID 117274297
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid
CID 157399195
tert-butyl N-[3-(2,1-benzothiazol-3-ylamino)propyl]carbamate
CID 115613159
benzyl 4-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]butanoate
CID 167709782
(3-chloro-4-methylquinolin-2-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 55367355
benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132103

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylquinolin-2-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of (3-chloro-4-methylquinolin-2-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 8948698) is (3-chloro-4-methylquinolin-2-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for (3-chloro-4-methylquinolin-2-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for (3-chloro-4-methylquinolin-2-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is Cc1c(Cl)c(COC(=O)CCCNC(=O)OC(C)(C)C)nc2ccccc12.
What is the InChIKey of (3-chloro-4-methylquinolin-2-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is BSBHNZRARBPVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O4/c1-13-14-8-5-6-9-15(14)23-16(18(13)21)12-26-17(24)10-7-11-22-19(25)27-20(2,3)4/h5-6,8-9H,7,10-12H2,1-4H3,(H,22,25).
What are the key properties of (3-chloro-4-methylquinolin-2-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
(3-chloro-4-methylquinolin-2-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 392.88 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylquinolin-2-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 8948698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).