N-[3-[carboxylato(pentyl)amino]-4-methylphenyl]-N-pentylcarbamate

C19H28N2O4-2 — CID 57360084

IUPACN-[3-[carboxylato(pentyl)amino]-4-methylphenyl]-N-pentylcarbamate
SMILESCCCCCN(C(=O)[O-])c1ccc(C)c(N(CCCCC)C(=O)[O-])c1
InChIInChI=1S/C19H30N2O4/c1-4-6-8-12-20(18(22)23)16-11-10-15(3)17(14-16)21(19(24)25)13-9-7-5-2/h10-11,14H,4-9,12-13H2,1-3H3,(H,22,23)(H,24,25)/p-2
InChIKeyRTARKERCGYWQSC-UHFFFAOYSA-L
MW348.44 g/mol
LogP2.67
Rot. Bonds10

About N-[3-[carboxylato(pentyl)amino]-4-methylphenyl]-N-pentylcarbamate

N-[3-[carboxylato(pentyl)amino]-4-methylphenyl]-N-pentylcarbamate (PubChem CID 57360084) has the molecular formula C19H28N2O4-2 and a molecular weight of 348.44 g/mol. Its IUPAC name is N-[3-[carboxylato(pentyl)amino]-4-methylphenyl]-N-pentylcarbamate.

Molecular Properties

Compound NameN-[3-[carboxylato(pentyl)amino]-4-methylphenyl]-N-pentylcarbamate
PubChem CID57360084
Molecular FormulaC19H28N2O4-2
Molecular Weight348.44 g/mol
Exact Mass348.21
IUPAC NameN-[3-[carboxylato(pentyl)amino]-4-methylphenyl]-N-pentylcarbamate
SMILESCCCCCN(C(=O)[O-])c1ccc(C)c(N(CCCCC)C(=O)[O-])c1
InChIInChI=1S/C19H30N2O4/c1-4-6-8-12-20(18(22)23)16-11-10-15(3)17(14-16)21(19(24)25)13-9-7-5-2/h10-11,14H,4-9,12-13H2,1-3H3,(H,22,23)(H,24,25)/p-2
InChIKeyRTARKERCGYWQSC-UHFFFAOYSA-L
XLogP2.67
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-N-octylcarbamate
CID 57360038
ethyl N-butyl-N-[3-[butyl(ethoxycarbonyl)amino]-4-methylphenyl]carbamate
CID 66871570
N-(2,5-dimethylphenyl)-N-ethylcarbamate
CID 57353487
N-heptyl-N-(3-methylphenyl)propanamide
CID 167100434
N-(3,4-dihydroxyphenyl)-N-pentylpropanamide
CID 54195244
N-(3,4-dihydroxyphenyl)-N-octadecylpropanamide
CID 54000913
N-(3,4-dihydroxyphenyl)-N-hexylpropanamide
CID 54572400
1-(3-methylphenyl)-1-pentylurea
CID 3032149
2,5-dimethyl-N-(3-methylbut-1-en-2-yl)-N-octylaniline
CID 163588867
1-(2-methylphenyl)-1,3-dioctadecylurea
CID 141260118
1,3-bis[4-(hydroxymethyl)phenyl]-1,3-dipentylurea
CID 129120364
N-ethyl-N-(5-hydroxy-2-methylphenyl)heptanamide
CID 114753046

Frequently Asked Questions

What is the IUPAC name of N-[3-[carboxylato(pentyl)amino]-4-methylphenyl]-N-pentylcarbamate?
The IUPAC name of N-[3-[carboxylato(pentyl)amino]-4-methylphenyl]-N-pentylcarbamate (CID 57360084) is N-[3-[carboxylato(pentyl)amino]-4-methylphenyl]-N-pentylcarbamate.
What is the SMILES notation for N-[3-[carboxylato(pentyl)amino]-4-methylphenyl]-N-pentylcarbamate?
The canonical SMILES for N-[3-[carboxylato(pentyl)amino]-4-methylphenyl]-N-pentylcarbamate is CCCCCN(C(=O)[O-])c1ccc(C)c(N(CCCCC)C(=O)[O-])c1.
What is the InChIKey of N-[3-[carboxylato(pentyl)amino]-4-methylphenyl]-N-pentylcarbamate?
The InChIKey is RTARKERCGYWQSC-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H30N2O4/c1-4-6-8-12-20(18(22)23)16-11-10-15(3)17(14-16)21(19(24)25)13-9-7-5-2/h10-11,14H,4-9,12-13H2,1-3H3,(H,22,23)(H,24,25)/p-2.
What are the key properties of N-[3-[carboxylato(pentyl)amino]-4-methylphenyl]-N-pentylcarbamate?
N-[3-[carboxylato(pentyl)amino]-4-methylphenyl]-N-pentylcarbamate has a molecular weight of 348.44 g/mol, XLogP of 2.67, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[carboxylato(pentyl)amino]-4-methylphenyl]-N-pentylcarbamate is sourced from PubChem (CID 57360084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).