tert-butyl N-[N-(5-cyano-2-hydroxybenzoyl)-N'-(3-hydroxypropyl)carbamimidoyl]carbamate

C17H22N4O5 — CID 146509200

IUPACtert-butyl N-[N-(5-cyano-2-hydroxybenzoyl)-N'-(3-hydroxypropyl)carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(=N\CCCO)NC(=O)c1cc(C#N)ccc1O
InChIInChI=1S/C17H22N4O5/c1-17(2,3)26-16(25)21-15(19-7-4-8-22)20-14(24)12-9-11(10-18)5-6-13(12)23/h5-6,9,22-23H,4,7-8H2,1-3H3,(H2,19,20,21,24,25)
InChIKeyHTLPNMABRLPWQE-UHFFFAOYSA-N
MW362.39 g/mol
LogP1.26
Rot. Bonds4

About tert-butyl N-[N-(5-cyano-2-hydroxybenzoyl)-N'-(3-hydroxypropyl)carbamimidoyl]carbamate

tert-butyl N-[N-(5-cyano-2-hydroxybenzoyl)-N'-(3-hydroxypropyl)carbamimidoyl]carbamate (PubChem CID 146509200) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is tert-butyl N-[N-(5-cyano-2-hydroxybenzoyl)-N'-(3-hydroxypropyl)carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-(5-cyano-2-hydroxybenzoyl)-N'-(3-hydroxypropyl)carbamimidoyl]carbamate
PubChem CID146509200
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Nametert-butyl N-[N-(5-cyano-2-hydroxybenzoyl)-N'-(3-hydroxypropyl)carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(=N\CCCO)NC(=O)c1cc(C#N)ccc1O
InChIInChI=1S/C17H22N4O5/c1-17(2,3)26-16(25)21-15(19-7-4-8-22)20-14(24)12-9-11(10-18)5-6-13(12)23/h5-6,9,22-23H,4,7-8H2,1-3H3,(H2,19,20,21,24,25)
InChIKeyHTLPNMABRLPWQE-UHFFFAOYSA-N
XLogP1.26
TPSA144.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[N-(5-cyano-2-hydroxybenzoyl)-N'-(3-hydroxypropyl)carbamimidoyl]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-[N'-[2-[2-[2,3-bis[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]phenyl]-4-cyanophenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 89198862
5-cyano-N-[N'-(2-ethoxyethyl)carbamimidoyl]-2-hydroxybenzamide
CID 146507980
methyl 5-cyano-2-hydroxybenzoate
CID 10583428
3-(2,2-dimethylpropanoyl)-4-hydroxybenzonitrile
CID 130034806
4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butanethioic S-acid
CID 57040909
6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoic acid
CID 59630575
tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 101358102
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-sulfanylethyl)carbamimidoyl]carbamate
CID 57211692
tert-butyl N-[(4-cyano-2-fluorobenzoyl)amino]carbamate
CID 171840016
tert-butyl N-[N'-[(2,6-difluoro-3-hydroxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 121464118
tert-butyl 5-cyano-2-iodobenzoate
CID 57468510
tert-butyl N-[N-(3-cyanophenyl)-C-methylcarbonimidoyl]carbamate
CID 137215069

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-(5-cyano-2-hydroxybenzoyl)-N'-(3-hydroxypropyl)carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-(5-cyano-2-hydroxybenzoyl)-N'-(3-hydroxypropyl)carbamimidoyl]carbamate (CID 146509200) is tert-butyl N-[N-(5-cyano-2-hydroxybenzoyl)-N'-(3-hydroxypropyl)carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-(5-cyano-2-hydroxybenzoyl)-N'-(3-hydroxypropyl)carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-(5-cyano-2-hydroxybenzoyl)-N'-(3-hydroxypropyl)carbamimidoyl]carbamate is CC(C)(C)OC(=O)N/C(=N\CCCO)NC(=O)c1cc(C#N)ccc1O.
What is the InChIKey of tert-butyl N-[N-(5-cyano-2-hydroxybenzoyl)-N'-(3-hydroxypropyl)carbamimidoyl]carbamate?
The InChIKey is HTLPNMABRLPWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-17(2,3)26-16(25)21-15(19-7-4-8-22)20-14(24)12-9-11(10-18)5-6-13(12)23/h5-6,9,22-23H,4,7-8H2,1-3H3,(H2,19,20,21,24,25).
What are the key properties of tert-butyl N-[N-(5-cyano-2-hydroxybenzoyl)-N'-(3-hydroxypropyl)carbamimidoyl]carbamate?
tert-butyl N-[N-(5-cyano-2-hydroxybenzoyl)-N'-(3-hydroxypropyl)carbamimidoyl]carbamate has a molecular weight of 362.39 g/mol, XLogP of 1.26, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-(5-cyano-2-hydroxybenzoyl)-N'-(3-hydroxypropyl)carbamimidoyl]carbamate is sourced from PubChem (CID 146509200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).