methyl-[methyl-[4-methyl-2-[4-(4-phenylphenyl)phenyl]pentanoyl]amino]cyanamide

C27H29N3O — CID 71813528

IUPACmethyl-[methyl-[4-methyl-2-[4-(4-phenylphenyl)phenyl]pentanoyl]amino]cyanamide
SMILESCC(C)CC(C(=O)N(C)N(C)C#N)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H29N3O/c1-20(2)18-26(27(31)30(4)29(3)19-28)25-16-14-24(15-17-25)23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-17,20,26H,18H2,1-4H3
InChIKeyUHONPTYSLNLOOT-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.94
Rot. Bonds7

About methyl-[methyl-[4-methyl-2-[4-(4-phenylphenyl)phenyl]pentanoyl]amino]cyanamide

methyl-[methyl-[4-methyl-2-[4-(4-phenylphenyl)phenyl]pentanoyl]amino]cyanamide (PubChem CID 71813528) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is methyl-[methyl-[4-methyl-2-[4-(4-phenylphenyl)phenyl]pentanoyl]amino]cyanamide.

Molecular Properties

Compound Namemethyl-[methyl-[4-methyl-2-[4-(4-phenylphenyl)phenyl]pentanoyl]amino]cyanamide
PubChem CID71813528
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC Namemethyl-[methyl-[4-methyl-2-[4-(4-phenylphenyl)phenyl]pentanoyl]amino]cyanamide
SMILESCC(C)CC(C(=O)N(C)N(C)C#N)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H29N3O/c1-20(2)18-26(27(31)30(4)29(3)19-28)25-16-14-24(15-17-25)23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-17,20,26H,18H2,1-4H3
InChIKeyUHONPTYSLNLOOT-UHFFFAOYSA-N
XLogP5.94
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl-[methyl-[4-methyl-2-(4-phenylphenyl)pentanoyl]amino]cyanamide
CID 71813364
N-methoxy-N,4-dimethyl-2-phenylpentanamide
CID 22270428
3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzoic acid
CID 87957847
N-(cyanomethyl)-4-methyl-2-phenylpentanamide
CID 173145638
N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide
CID 71550994
4-methyl-2-phenylpentanoate
CID 22376993
1,5-dibromo-2,4-bis(4-phenylphenyl)pentan-3-one
CID 141048792
methyl-[8-methyl-5-oxo-6-(4-thiophen-2-ylphenyl)nonan-3-yl]cyanamide
CID 163909838
(2R)-N,N-dimethyl-2-(4-phenylphenyl)propan-1-amine
CID 97356699
(2S)-2-(4-phenylphenyl)butanoate
CID 86294889
1-chloro-3-(4-phenylphenyl)butan-2-one
CID 15676008
2-amino-N-methyl-N-[1-(4-phenylphenyl)ethyl]acetamide
CID 91645134

Frequently Asked Questions

What is the IUPAC name of methyl-[methyl-[4-methyl-2-[4-(4-phenylphenyl)phenyl]pentanoyl]amino]cyanamide?
The IUPAC name of methyl-[methyl-[4-methyl-2-[4-(4-phenylphenyl)phenyl]pentanoyl]amino]cyanamide (CID 71813528) is methyl-[methyl-[4-methyl-2-[4-(4-phenylphenyl)phenyl]pentanoyl]amino]cyanamide.
What is the SMILES notation for methyl-[methyl-[4-methyl-2-[4-(4-phenylphenyl)phenyl]pentanoyl]amino]cyanamide?
The canonical SMILES for methyl-[methyl-[4-methyl-2-[4-(4-phenylphenyl)phenyl]pentanoyl]amino]cyanamide is CC(C)CC(C(=O)N(C)N(C)C#N)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of methyl-[methyl-[4-methyl-2-[4-(4-phenylphenyl)phenyl]pentanoyl]amino]cyanamide?
The InChIKey is UHONPTYSLNLOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O/c1-20(2)18-26(27(31)30(4)29(3)19-28)25-16-14-24(15-17-25)23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-17,20,26H,18H2,1-4H3.
What are the key properties of methyl-[methyl-[4-methyl-2-[4-(4-phenylphenyl)phenyl]pentanoyl]amino]cyanamide?
methyl-[methyl-[4-methyl-2-[4-(4-phenylphenyl)phenyl]pentanoyl]amino]cyanamide has a molecular weight of 411.55 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[methyl-[4-methyl-2-[4-(4-phenylphenyl)phenyl]pentanoyl]amino]cyanamide is sourced from PubChem (CID 71813528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).