[3-(butylaminocarbamoyloxy)phenyl] N-(1-aminobutyl)carbamate

C16H26N4O4 — CID 163998362

IUPAC[3-(butylaminocarbamoyloxy)phenyl] N-(1-aminobutyl)carbamate
SMILESCCCCNNC(=O)Oc1cccc(OC(=O)NC(N)CCC)c1
InChIInChI=1S/C16H26N4O4/c1-3-5-10-18-20-16(22)24-13-9-6-8-12(11-13)23-15(21)19-14(17)7-4-2/h6,8-9,11,14,18H,3-5,7,10,17H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyUGSFRCPQSCHKSR-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.25
Rot. Bonds9

About [3-(butylaminocarbamoyloxy)phenyl] N-(1-aminobutyl)carbamate

[3-(butylaminocarbamoyloxy)phenyl] N-(1-aminobutyl)carbamate (PubChem CID 163998362) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is [3-(butylaminocarbamoyloxy)phenyl] N-(1-aminobutyl)carbamate.

Molecular Properties

Compound Name[3-(butylaminocarbamoyloxy)phenyl] N-(1-aminobutyl)carbamate
PubChem CID163998362
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC Name[3-(butylaminocarbamoyloxy)phenyl] N-(1-aminobutyl)carbamate
SMILESCCCCNNC(=O)Oc1cccc(OC(=O)NC(N)CCC)c1
InChIInChI=1S/C16H26N4O4/c1-3-5-10-18-20-16(22)24-13-9-6-8-12(11-13)23-15(21)19-14(17)7-4-2/h6,8-9,11,14,18H,3-5,7,10,17H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyUGSFRCPQSCHKSR-UHFFFAOYSA-N
XLogP2.25
TPSA114.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-(butylaminocarbamoyloxy)phenyl] N-(1-aminobutyl)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

(3-chlorophenyl) N-pentan-2-ylcarbamate
CID 174677253
benzyl N-(1-aminobutyl)carbamate
CID 3840640
[3,5-bis(butylcarbamoyloxy)phenyl] N-butylcarbamate
CID 139198999
[3-(methoxycarbonylamino)phenyl] N-butylcarbamate
CID 26183
[3-(methoxycarbamoyloxy)phenyl] N-methoxycarbamate
CID 59364471
[3-(3-oxobutanoylamino)phenyl] N-butylcarbamate
CID 21422770
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
phenyl N-hex-1-yn-3-ylcarbamate
CID 103528912
phenyl N-(1-cyanobutyl)carbamate
CID 61122017
[3-(butoxycarbonylamino)phenyl] N-methylcarbamate
CID 134105211
(3-bromophenyl) N-(1-aminopropan-2-yl)carbamate
CID 83826083
(2S)-2-(3-methoxyphenoxy)-N-[(2S)-pentan-2-yl]propanamide
CID 99953946

Frequently Asked Questions

What is the IUPAC name of [3-(butylaminocarbamoyloxy)phenyl] N-(1-aminobutyl)carbamate?
The IUPAC name of [3-(butylaminocarbamoyloxy)phenyl] N-(1-aminobutyl)carbamate (CID 163998362) is [3-(butylaminocarbamoyloxy)phenyl] N-(1-aminobutyl)carbamate.
What is the SMILES notation for [3-(butylaminocarbamoyloxy)phenyl] N-(1-aminobutyl)carbamate?
The canonical SMILES for [3-(butylaminocarbamoyloxy)phenyl] N-(1-aminobutyl)carbamate is CCCCNNC(=O)Oc1cccc(OC(=O)NC(N)CCC)c1.
What is the InChIKey of [3-(butylaminocarbamoyloxy)phenyl] N-(1-aminobutyl)carbamate?
The InChIKey is UGSFRCPQSCHKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4/c1-3-5-10-18-20-16(22)24-13-9-6-8-12(11-13)23-15(21)19-14(17)7-4-2/h6,8-9,11,14,18H,3-5,7,10,17H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of [3-(butylaminocarbamoyloxy)phenyl] N-(1-aminobutyl)carbamate?
[3-(butylaminocarbamoyloxy)phenyl] N-(1-aminobutyl)carbamate has a molecular weight of 338.41 g/mol, XLogP of 2.25, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(butylaminocarbamoyloxy)phenyl] N-(1-aminobutyl)carbamate is sourced from PubChem (CID 163998362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).