tert-butyl N-(4-prop-1-ynylbenzenecarboximidoyl)carbamate

C15H18N2O2 — CID 141010592

IUPACtert-butyl N-(4-prop-1-ynylbenzenecarboximidoyl)carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(C#CC)cc1
InChIInChI=1S/C15H18N2O2/c1-5-6-11-7-9-12(10-8-11)13(16)17-14(18)19-15(2,3)4/h7-10H,1-4H3,(H2,16,17,18)
InChIKeyBQKGBXYTOANXLO-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.91
Rot. Bonds1

About tert-butyl N-(4-prop-1-ynylbenzenecarboximidoyl)carbamate

tert-butyl N-(4-prop-1-ynylbenzenecarboximidoyl)carbamate (PubChem CID 141010592) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is tert-butyl N-(4-prop-1-ynylbenzenecarboximidoyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-prop-1-ynylbenzenecarboximidoyl)carbamate
PubChem CID141010592
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Nametert-butyl N-(4-prop-1-ynylbenzenecarboximidoyl)carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(C#CC)cc1
InChIInChI=1S/C15H18N2O2/c1-5-6-11-7-9-12(10-8-11)13(16)17-14(18)19-15(2,3)4/h7-10H,1-4H3,(H2,16,17,18)
InChIKeyBQKGBXYTOANXLO-UHFFFAOYSA-N
XLogP2.91
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-(4-prop-1-ynylbenzenecarboximidoyl)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-[4-[3-[4-(azetidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate
CID 173270595
tert-butyl N-[4-(1-aminooxy-3-hydroxypropan-2-yl)oxybenzenecarboximidoyl]carbamate
CID 140666100
tert-butyl N-[2-(4-prop-1-ynylphenyl)ethyl]carbamate
CID 126716853
tert-butyl N-[4-[4-[2-imino-3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]benzimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate
CID 140875092
2-methylpropyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate
CID 153286766
2-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid
CID 173300651
tert-butyl N-(3-cyanopyridine-2-carboximidoyl)carbamate;hydrochloride
CID 137346614
tert-butyl N-[4-[3-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl]piperazin-1-yl]propoxy]benzenecarboximidoyl]carbamate
CID 163441160
tert-butyl N-[4-[4-[3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate
CID 140875107
tert-butyl N-(6-bromopyridine-2-carboximidoyl)carbamate
CID 137346533
tert-butyl N-(5-prop-1-ynyl-2-pyridinyl)carbamate
CID 174419990
tert-butyl N-[4-[4-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptylamino]-4-oxobutoxy]benzenecarboximidoyl]carbamate
CID 144860216

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-prop-1-ynylbenzenecarboximidoyl)carbamate?
The IUPAC name of tert-butyl N-(4-prop-1-ynylbenzenecarboximidoyl)carbamate (CID 141010592) is tert-butyl N-(4-prop-1-ynylbenzenecarboximidoyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-prop-1-ynylbenzenecarboximidoyl)carbamate?
The canonical SMILES for tert-butyl N-(4-prop-1-ynylbenzenecarboximidoyl)carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(C#CC)cc1.
What is the InChIKey of tert-butyl N-(4-prop-1-ynylbenzenecarboximidoyl)carbamate?
The InChIKey is BQKGBXYTOANXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-5-6-11-7-9-12(10-8-11)13(16)17-14(18)19-15(2,3)4/h7-10H,1-4H3,(H2,16,17,18).
What are the key properties of tert-butyl N-(4-prop-1-ynylbenzenecarboximidoyl)carbamate?
tert-butyl N-(4-prop-1-ynylbenzenecarboximidoyl)carbamate has a molecular weight of 258.32 g/mol, XLogP of 2.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-prop-1-ynylbenzenecarboximidoyl)carbamate is sourced from PubChem (CID 141010592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).