tert-butyl N-[4-(2-amino-4-carbamoylanilino)butyl]carbamate

C16H26N4O3 — CID 131997583

IUPACtert-butyl N-[4-(2-amino-4-carbamoylanilino)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNc1ccc(C(N)=O)cc1N
InChIInChI=1S/C16H26N4O3/c1-16(2,3)23-15(22)20-9-5-4-8-19-13-7-6-11(14(18)21)10-12(13)17/h6-7,10,19H,4-5,8-9,17H2,1-3H3,(H2,18,21)(H,20,22)
InChIKeyXUVTWZIPJZCPAD-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.08
Rot. Bonds7

About tert-butyl N-[4-(2-amino-4-carbamoylanilino)butyl]carbamate

tert-butyl N-[4-(2-amino-4-carbamoylanilino)butyl]carbamate (PubChem CID 131997583) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl N-[4-(2-amino-4-carbamoylanilino)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-amino-4-carbamoylanilino)butyl]carbamate
PubChem CID131997583
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Nametert-butyl N-[4-(2-amino-4-carbamoylanilino)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNc1ccc(C(N)=O)cc1N
InChIInChI=1S/C16H26N4O3/c1-16(2,3)23-15(22)20-9-5-4-8-19-13-7-6-11(14(18)21)10-12(13)17/h6-7,10,19H,4-5,8-9,17H2,1-3H3,(H2,18,21)(H,20,22)
InChIKeyXUVTWZIPJZCPAD-UHFFFAOYSA-N
XLogP2.08
TPSA119.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(2-amino-4-carbamoylanilino)pentyl]carbamate
CID 164903401
tert-butyl N-[3-(2-amino-4-methylsulfonylanilino)propyl]carbamate
CID 104932809
3-amino-4-(3-methylsulfinylpropylamino)benzamide
CID 113487205
tert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate
CID 104932578
3-amino-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoic acid
CID 58878822
3-amino-4-(2,2-dimethylpropylamino)benzamide
CID 61166870
3-amino-4-(ethylamino)benzamide
CID 43448330
tert-butyl N-[3-[(4-amino-3-methylbenzoyl)amino]propyl]carbamate
CID 104932611
tert-butyl N-[3-(4-bromo-2-cyanoanilino)propyl]carbamate
CID 82694802
tert-butyl N-[2-(3-carbamoylphenyl)ethyl]carbamate
CID 137389832
3-amino-N-ethyl-4-(pentylamino)benzamide
CID 82999753
tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate
CID 155787018

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-amino-4-carbamoylanilino)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-amino-4-carbamoylanilino)butyl]carbamate (CID 131997583) is tert-butyl N-[4-(2-amino-4-carbamoylanilino)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-amino-4-carbamoylanilino)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-amino-4-carbamoylanilino)butyl]carbamate is CC(C)(C)OC(=O)NCCCCNc1ccc(C(N)=O)cc1N.
What is the InChIKey of tert-butyl N-[4-(2-amino-4-carbamoylanilino)butyl]carbamate?
The InChIKey is XUVTWZIPJZCPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-16(2,3)23-15(22)20-9-5-4-8-19-13-7-6-11(14(18)21)10-12(13)17/h6-7,10,19H,4-5,8-9,17H2,1-3H3,(H2,18,21)(H,20,22).
What are the key properties of tert-butyl N-[4-(2-amino-4-carbamoylanilino)butyl]carbamate?
tert-butyl N-[4-(2-amino-4-carbamoylanilino)butyl]carbamate has a molecular weight of 322.41 g/mol, XLogP of 2.08, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-amino-4-carbamoylanilino)butyl]carbamate is sourced from PubChem (CID 131997583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).