tert-butyl N-[[4-(cyclopentanecarboximidoyl)-3-(3-hydroxypropylamino)phenyl]methyl]-N-cyclopropylcarbamate

C24H37N3O3 — CID 126583504

IUPACtert-butyl N-[[4-(cyclopentanecarboximidoyl)-3-(3-hydroxypropylamino)phenyl]methyl]-N-cyclopropylcarbamate
SMILES[H]/N=C(/c1ccc(CN(C(=O)OC(C)(C)C)C2CC2)cc1NCCCO)C1CCCC1
InChIInChI=1S/C24H37N3O3/c1-24(2,3)30-23(29)27(19-10-11-19)16-17-9-12-20(21(15-17)26-13-6-14-28)22(25)18-7-4-5-8-18/h9,12,15,18-19,25-26,28H,4-8,10-11,13-14,16H2,1-3H3/b25-22+
InChIKeyLCCNLGCWLBRMFP-YYDJUVGSSA-N
MW415.58 g/mol
LogP4.94
Rot. Bonds9

About tert-butyl N-[[4-(cyclopentanecarboximidoyl)-3-(3-hydroxypropylamino)phenyl]methyl]-N-cyclopropylcarbamate

tert-butyl N-[[4-(cyclopentanecarboximidoyl)-3-(3-hydroxypropylamino)phenyl]methyl]-N-cyclopropylcarbamate (PubChem CID 126583504) has the molecular formula C24H37N3O3 and a molecular weight of 415.58 g/mol. Its IUPAC name is tert-butyl N-[[4-(cyclopentanecarboximidoyl)-3-(3-hydroxypropylamino)phenyl]methyl]-N-cyclopropylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(cyclopentanecarboximidoyl)-3-(3-hydroxypropylamino)phenyl]methyl]-N-cyclopropylcarbamate
PubChem CID126583504
Molecular FormulaC24H37N3O3
Molecular Weight415.58 g/mol
Exact Mass415.28
IUPAC Nametert-butyl N-[[4-(cyclopentanecarboximidoyl)-3-(3-hydroxypropylamino)phenyl]methyl]-N-cyclopropylcarbamate
SMILES[H]/N=C(/c1ccc(CN(C(=O)OC(C)(C)C)C2CC2)cc1NCCCO)C1CCCC1
InChIInChI=1S/C24H37N3O3/c1-24(2,3)30-23(29)27(19-10-11-19)16-17-9-12-20(21(15-17)26-13-6-14-28)22(25)18-7-4-5-8-18/h9,12,15,18-19,25-26,28H,4-8,10-11,13-14,16H2,1-3H3/b25-22+
InChIKeyLCCNLGCWLBRMFP-YYDJUVGSSA-N
XLogP4.94
TPSA85.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[4-(cyclopentanecarboximidoyl)-3-(3-hydroxypropylamino)phenyl]methyl]-N-cyclopropylcarbamate 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

methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707
tert-butyl N-[(4-aminophenyl)methyl]-N-cyclohexylcarbamate
CID 23506980
tert-butyl N-cyclobutyl-N-[(4-ethynyl-3-fluorophenyl)methyl]carbamate
CID 154814899
tert-butyl N-cyclopropyl-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]carbamate
CID 66896979
3-[[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]-2-imino-1,3-benzothiazole-6-carboxylic acid
CID 175453600
tert-butyl N-cyclobutyl-N-(3-hydroxypropyl)carbamate
CID 22397314
tert-butyl N-[[3-benzyl-1-(3-hydroxypropyl)indazol-6-yl]methyl]-N-cyclopropylcarbamate
CID 126583534
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]carbamate
CID 143586240
tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-cyclopropylcarbamate
CID 138985574
tert-butyl N-[(4-aminophenyl)methyl]-N-piperidin-4-ylcarbamate
CID 175016181
tert-butyl N-[(4-aminophenyl)methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate
CID 59663104
2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethylcarbamic acid
CID 141222095

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(cyclopentanecarboximidoyl)-3-(3-hydroxypropylamino)phenyl]methyl]-N-cyclopropylcarbamate?
The IUPAC name of tert-butyl N-[[4-(cyclopentanecarboximidoyl)-3-(3-hydroxypropylamino)phenyl]methyl]-N-cyclopropylcarbamate (CID 126583504) is tert-butyl N-[[4-(cyclopentanecarboximidoyl)-3-(3-hydroxypropylamino)phenyl]methyl]-N-cyclopropylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-(cyclopentanecarboximidoyl)-3-(3-hydroxypropylamino)phenyl]methyl]-N-cyclopropylcarbamate?
The canonical SMILES for tert-butyl N-[[4-(cyclopentanecarboximidoyl)-3-(3-hydroxypropylamino)phenyl]methyl]-N-cyclopropylcarbamate is [H]/N=C(/c1ccc(CN(C(=O)OC(C)(C)C)C2CC2)cc1NCCCO)C1CCCC1.
What is the InChIKey of tert-butyl N-[[4-(cyclopentanecarboximidoyl)-3-(3-hydroxypropylamino)phenyl]methyl]-N-cyclopropylcarbamate?
The InChIKey is LCCNLGCWLBRMFP-YYDJUVGSSA-N. The full InChI is InChI=1S/C24H37N3O3/c1-24(2,3)30-23(29)27(19-10-11-19)16-17-9-12-20(21(15-17)26-13-6-14-28)22(25)18-7-4-5-8-18/h9,12,15,18-19,25-26,28H,4-8,10-11,13-14,16H2,1-3H3/b25-22+.
What are the key properties of tert-butyl N-[[4-(cyclopentanecarboximidoyl)-3-(3-hydroxypropylamino)phenyl]methyl]-N-cyclopropylcarbamate?
tert-butyl N-[[4-(cyclopentanecarboximidoyl)-3-(3-hydroxypropylamino)phenyl]methyl]-N-cyclopropylcarbamate has a molecular weight of 415.58 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(cyclopentanecarboximidoyl)-3-(3-hydroxypropylamino)phenyl]methyl]-N-cyclopropylcarbamate is sourced from PubChem (CID 126583504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).