ethyl N-butyl-N-[3-[butyl(ethoxycarbonyl)amino]-4-methylphenyl]carbamate

C21H34N2O4 — CID 66871570

IUPACethyl N-butyl-N-[3-[butyl(ethoxycarbonyl)amino]-4-methylphenyl]carbamate
SMILESCCCCN(C(=O)OCC)c1ccc(C)c(N(CCCC)C(=O)OCC)c1
InChIInChI=1S/C21H34N2O4/c1-6-10-14-22(20(24)26-8-3)18-13-12-17(5)19(16-18)23(15-11-7-2)21(25)27-9-4/h12-13,16H,6-11,14-15H2,1-5H3
InChIKeyFZIBBLAGSABCNM-UHFFFAOYSA-N
MW378.51 g/mol
LogP5.52
Rot. Bonds10

About ethyl N-butyl-N-[3-[butyl(ethoxycarbonyl)amino]-4-methylphenyl]carbamate

ethyl N-butyl-N-[3-[butyl(ethoxycarbonyl)amino]-4-methylphenyl]carbamate (PubChem CID 66871570) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is ethyl N-butyl-N-[3-[butyl(ethoxycarbonyl)amino]-4-methylphenyl]carbamate.

Molecular Properties

Compound Nameethyl N-butyl-N-[3-[butyl(ethoxycarbonyl)amino]-4-methylphenyl]carbamate
PubChem CID66871570
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Nameethyl N-butyl-N-[3-[butyl(ethoxycarbonyl)amino]-4-methylphenyl]carbamate
SMILESCCCCN(C(=O)OCC)c1ccc(C)c(N(CCCC)C(=O)OCC)c1
InChIInChI=1S/C21H34N2O4/c1-6-10-14-22(20(24)26-8-3)18-13-12-17(5)19(16-18)23(15-11-7-2)21(25)27-9-4/h12-13,16H,6-11,14-15H2,1-5H3
InChIKeyFZIBBLAGSABCNM-UHFFFAOYSA-N
XLogP5.52
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[carboxylato(pentyl)amino]-4-methylphenyl]-N-pentylcarbamate
CID 57360084
ethyl N-[3-(N-ethoxycarbonylanilino)-4-methylphenyl]-N-phenylcarbamate
CID 154140426
4-[butyl(heptoxycarbonyl)amino]-2-hydroxybenzoic acid
CID 19000887
N-(4-bromo-3-methylphenyl)-N-butylbutanamide
CID 71107081
2,2,2-trifluoroethyl N-butyl-N-phenylcarbamate
CID 64586778
N-butyl-3-hydroxy-4-methyl-N-phenylbenzamide
CID 64585980
ethyl N-(6-methylheptyl)-N-phenylcarbamate
CID 163979854
1-(3-methylphenyl)-1-pentylurea
CID 3032149
methyl 4-[acetyl(butyl)amino]-3-methylbenzoate
CID 24820704
tert-butyl N-butyl-N-(3-hydroxyphenyl)carbamate
CID 125116625
diethyl 2-[2-(N-butylanilino)-2-oxoethyl]propanedioate
CID 135072362
N-heptyl-N-(3-methylphenyl)propanamide
CID 167100434

Frequently Asked Questions

What is the IUPAC name of ethyl N-butyl-N-[3-[butyl(ethoxycarbonyl)amino]-4-methylphenyl]carbamate?
The IUPAC name of ethyl N-butyl-N-[3-[butyl(ethoxycarbonyl)amino]-4-methylphenyl]carbamate (CID 66871570) is ethyl N-butyl-N-[3-[butyl(ethoxycarbonyl)amino]-4-methylphenyl]carbamate.
What is the SMILES notation for ethyl N-butyl-N-[3-[butyl(ethoxycarbonyl)amino]-4-methylphenyl]carbamate?
The canonical SMILES for ethyl N-butyl-N-[3-[butyl(ethoxycarbonyl)amino]-4-methylphenyl]carbamate is CCCCN(C(=O)OCC)c1ccc(C)c(N(CCCC)C(=O)OCC)c1.
What is the InChIKey of ethyl N-butyl-N-[3-[butyl(ethoxycarbonyl)amino]-4-methylphenyl]carbamate?
The InChIKey is FZIBBLAGSABCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-6-10-14-22(20(24)26-8-3)18-13-12-17(5)19(16-18)23(15-11-7-2)21(25)27-9-4/h12-13,16H,6-11,14-15H2,1-5H3.
What are the key properties of ethyl N-butyl-N-[3-[butyl(ethoxycarbonyl)amino]-4-methylphenyl]carbamate?
ethyl N-butyl-N-[3-[butyl(ethoxycarbonyl)amino]-4-methylphenyl]carbamate has a molecular weight of 378.51 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-butyl-N-[3-[butyl(ethoxycarbonyl)amino]-4-methylphenyl]carbamate is sourced from PubChem (CID 66871570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).