tert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate

C16H25N3O3 — CID 104932578

IUPACtert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate
SMILESCc1ccc(C(=O)NCCCNC(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C16H25N3O3/c1-11-6-7-12(10-13(11)17)14(20)18-8-5-9-19-15(21)22-16(2,3)4/h6-7,10H,5,8-9,17H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyDNFYVGZJWWMCCD-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.22
Rot. Bonds5

About tert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate

tert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate (PubChem CID 104932578) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate
PubChem CID104932578
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nametert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate
SMILESCc1ccc(C(=O)NCCCNC(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C16H25N3O3/c1-11-6-7-12(10-13(11)17)14(20)18-8-5-9-19-15(21)22-16(2,3)4/h6-7,10H,5,8-9,17H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyDNFYVGZJWWMCCD-UHFFFAOYSA-N
XLogP2.22
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]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

tert-butyl N-[3-[(4-amino-3-methylbenzoyl)amino]propyl]carbamate
CID 104932611
tert-butyl N-[3-[3-[(3,4-dimethylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921652
tert-butyl N-[2-[(4-amino-3-hydroxybenzoyl)amino]ethyl]carbamate
CID 102739374
tert-butyl N-[3-[(4-hydroxybenzoyl)amino]propyl]carbamate
CID 118973665
4-[(3-amino-4-methylbenzoyl)amino]butanoic acid
CID 61158961
methyl 6-[(3-amino-4-methylbenzoyl)amino]hexanoate
CID 110488216
3-amino-4-methyl-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 82724682
tert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921542
methyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate
CID 43665854
tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate
CID 18510355
ethyl 2-[(3-amino-4-methylbenzoyl)amino]acetate
CID 60810629
tert-butyl N-[3-[(4-isocyanobenzoyl)amino]propyl]carbamate
CID 140808849

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate (CID 104932578) is tert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate is Cc1ccc(C(=O)NCCCNC(=O)OC(C)(C)C)cc1N.
What is the InChIKey of tert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate?
The InChIKey is DNFYVGZJWWMCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-11-6-7-12(10-13(11)17)14(20)18-8-5-9-19-15(21)22-16(2,3)4/h6-7,10H,5,8-9,17H2,1-4H3,(H,18,20)(H,19,21).
What are the key properties of tert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate?
tert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate has a molecular weight of 307.39 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate is sourced from PubChem (CID 104932578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).