3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-N-benzyl-5-(1-isocyanocyclopentyl)benzamide

C31H35N3O2 — CID 58856355

IUPAC3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-N-benzyl-5-(1-isocyanocyclopentyl)benzamide
SMILES[C-]#[N+]C1(c2cc(COCC(C)(N)Cc3ccccc3)cc(C(=O)NCc3ccccc3)c2)CCCC1
InChIInChI=1S/C31H35N3O2/c1-30(32,20-24-11-5-3-6-12-24)23-36-22-26-17-27(29(35)34-21-25-13-7-4-8-14-25)19-28(18-26)31(33-2)15-9-10-16-31/h3-8,11-14,17-19H,9-10,15-16,20-23,32H2,1H3,(H,34,35)
InChIKeyQRMBFLMLTAVYCP-UHFFFAOYSA-N
MW481.64 g/mol
LogP5.78
Rot. Bonds10

About 3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-N-benzyl-5-(1-isocyanocyclopentyl)benzamide

3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-N-benzyl-5-(1-isocyanocyclopentyl)benzamide (PubChem CID 58856355) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-N-benzyl-5-(1-isocyanocyclopentyl)benzamide.

Molecular Properties

Compound Name3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-N-benzyl-5-(1-isocyanocyclopentyl)benzamide
PubChem CID58856355
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC Name3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-N-benzyl-5-(1-isocyanocyclopentyl)benzamide
SMILES[C-]#[N+]C1(c2cc(COCC(C)(N)Cc3ccccc3)cc(C(=O)NCc3ccccc3)c2)CCCC1
InChIInChI=1S/C31H35N3O2/c1-30(32,20-24-11-5-3-6-12-24)23-36-22-26-17-27(29(35)34-21-25-13-7-4-8-14-25)19-28(18-26)31(33-2)15-9-10-16-31/h3-8,11-14,17-19H,9-10,15-16,20-23,32H2,1H3,(H,34,35)
InChIKeyQRMBFLMLTAVYCP-UHFFFAOYSA-N
XLogP5.78
TPSA68.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(1-cyanocyclopentyl)-N-propan-2-ylbenzamide
CID 71106149
3-[[2-amino-3-(4-butylphenyl)-2-methylpropoxy]methyl]-N-benzyl-5-[methylsulfonyl(propyl)amino]benzamide
CID 143231626
N-benzyl-3,5-ditert-butylbenzamide
CID 11267280
N-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(2-propylpyrrolidine-1-carbonyl)phenyl]butane-1-sulfonamide
CID 91201892
1-amino-N-(2,2-dimethyl-3-phenylpropyl)cyclopentane-1-carboxamide
CID 119329656
3-[[(1-aminocyclopropanecarbonyl)amino]methyl]-N-ethylbenzamide
CID 119734803
N-benzyl-4-[(1-methylcyclohexanecarbonyl)amino]benzamide
CID 171979242
3-[(2-amino-2-methylpropoxy)methyl]benzoic acid
CID 82353223
1-amino-N-[(4-phenylmethoxyphenyl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119283171
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 24664664
2-(2-amino-2-methylpropoxy)-N-benzylacetamide
CID 64537589

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-N-benzyl-5-(1-isocyanocyclopentyl)benzamide?
The IUPAC name of 3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-N-benzyl-5-(1-isocyanocyclopentyl)benzamide (CID 58856355) is 3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-N-benzyl-5-(1-isocyanocyclopentyl)benzamide.
What is the SMILES notation for 3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-N-benzyl-5-(1-isocyanocyclopentyl)benzamide?
The canonical SMILES for 3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-N-benzyl-5-(1-isocyanocyclopentyl)benzamide is [C-]#[N+]C1(c2cc(COCC(C)(N)Cc3ccccc3)cc(C(=O)NCc3ccccc3)c2)CCCC1.
What is the InChIKey of 3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-N-benzyl-5-(1-isocyanocyclopentyl)benzamide?
The InChIKey is QRMBFLMLTAVYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-30(32,20-24-11-5-3-6-12-24)23-36-22-26-17-27(29(35)34-21-25-13-7-4-8-14-25)19-28(18-26)31(33-2)15-9-10-16-31/h3-8,11-14,17-19H,9-10,15-16,20-23,32H2,1H3,(H,34,35).
What are the key properties of 3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-N-benzyl-5-(1-isocyanocyclopentyl)benzamide?
3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-N-benzyl-5-(1-isocyanocyclopentyl)benzamide has a molecular weight of 481.64 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-N-benzyl-5-(1-isocyanocyclopentyl)benzamide is sourced from PubChem (CID 58856355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).