N-[1-[[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-5-phenylpentanamide

C24H32N6O — CID 74022753

IUPACN-[1-[[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-5-phenylpentanamide
SMILESCc1ncccc1NC(=NC(NC(=O)CCCCc1ccccc1)C(C)(C)C)NC#N
InChIInChI=1S/C24H32N6O/c1-18-20(14-10-16-26-18)28-23(27-17-25)30-22(24(2,3)4)29-21(31)15-9-8-13-19-11-6-5-7-12-19/h5-7,10-12,14,16,22H,8-9,13,15H2,1-4H3,(H,29,31)(H2,27,28,30)
InChIKeyXGRCVEJUDOLNQP-UHFFFAOYSA-N
MW420.56 g/mol
LogP4.13
Rot. Bonds8

About N-[1-[[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-5-phenylpentanamide

N-[1-[[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-5-phenylpentanamide (PubChem CID 74022753) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is N-[1-[[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-5-phenylpentanamide.

Molecular Properties

Compound NameN-[1-[[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-5-phenylpentanamide
PubChem CID74022753
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC NameN-[1-[[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-5-phenylpentanamide
SMILESCc1ncccc1NC(=NC(NC(=O)CCCCc1ccccc1)C(C)(C)C)NC#N
InChIInChI=1S/C24H32N6O/c1-18-20(14-10-16-26-18)28-23(27-17-25)30-22(24(2,3)4)29-21(31)15-9-8-13-19-11-6-5-7-12-19/h5-7,10-12,14,16,22H,8-9,13,15H2,1-4H3,(H,29,31)(H2,27,28,30)
InChIKeyXGRCVEJUDOLNQP-UHFFFAOYSA-N
XLogP4.13
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-fluorophenyl)acetamide
CID 11269479
N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-3-phenylpropanamide
CID 73462636
N-[1-[(Z)-[[(2-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-4-chlorobenzamide
CID 87796849
N-[1-[(Z)-[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-phenylacetamide
CID 25192981
N-(3-cyano-2-pyridinyl)-6-phenylhexanamide
CID 86616590
N-[1-[[(cyanoamino)-(2,3-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 74932330
4-chloro-N-(2-methyl-3-pyridinyl)butanamide
CID 79042686
N-(1-cyano-2-methylpropyl)-4-phenylbutanamide
CID 63930626
(2S)-2-amino-N-(2-methyl-3-pyridinyl)-3-phenylpropanamide
CID 54173969
2-hydroxy-2-methyl-3-[(2-methyl-3-pyridinyl)carbamoylamino]propanoic acid
CID 79044257
benzyl N-(2-methyl-3-pyridinyl)carbamate
CID 10514300
3-amino-N-(2-methyl-3-pyridinyl)propanamide
CID 79042008

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-5-phenylpentanamide?
The IUPAC name of N-[1-[[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-5-phenylpentanamide (CID 74022753) is N-[1-[[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-5-phenylpentanamide.
What is the SMILES notation for N-[1-[[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-5-phenylpentanamide?
The canonical SMILES for N-[1-[[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-5-phenylpentanamide is Cc1ncccc1NC(=NC(NC(=O)CCCCc1ccccc1)C(C)(C)C)NC#N.
What is the InChIKey of N-[1-[[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-5-phenylpentanamide?
The InChIKey is XGRCVEJUDOLNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O/c1-18-20(14-10-16-26-18)28-23(27-17-25)30-22(24(2,3)4)29-21(31)15-9-8-13-19-11-6-5-7-12-19/h5-7,10-12,14,16,22H,8-9,13,15H2,1-4H3,(H,29,31)(H2,27,28,30).
What are the key properties of N-[1-[[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-5-phenylpentanamide?
N-[1-[[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-5-phenylpentanamide has a molecular weight of 420.56 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-5-phenylpentanamide is sourced from PubChem (CID 74022753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).