N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide

C24H32N6O2 — CID 11453381

IUPACN-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide
SMILESCOc1ccc(CCCC(=O)NC(/N=C(\NC#N)Nc2cccnc2C)C(C)(C)C)cc1
InChIInChI=1S/C24H32N6O2/c1-17-20(9-7-15-26-17)28-23(27-16-25)30-22(24(2,3)4)29-21(31)10-6-8-18-11-13-19(32-5)14-12-18/h7,9,11-15,22H,6,8,10H2,1-5H3,(H,29,31)(H2,27,28,30)
InChIKeyTUVRBDROWOZYTA-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.75
Rot. Bonds8

About N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide

N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide (PubChem CID 11453381) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide.

Molecular Properties

Compound NameN-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide
PubChem CID11453381
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC NameN-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide
SMILESCOc1ccc(CCCC(=O)NC(/N=C(\NC#N)Nc2cccnc2C)C(C)(C)C)cc1
InChIInChI=1S/C24H32N6O2/c1-17-20(9-7-15-26-17)28-23(27-16-25)30-22(24(2,3)4)29-21(31)10-6-8-18-11-13-19(32-5)14-12-18/h7,9,11-15,22H,6,8,10H2,1-5H3,(H,29,31)(H2,27,28,30)
InChIKeyTUVRBDROWOZYTA-UHFFFAOYSA-N
XLogP3.75
TPSA111.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide with MolForge

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Related Compounds

2-(4-methoxyphenyl)-N-(pyridin-3-yl)acetamide
CID 799060
1-(3,5-Dimethyl-4-methoxybenzoyl)-4-(3-ethylamino-2-pyridinyl)piperazine
CID 455375
4-(4-methoxyphenyl)-4-oxo-N-(3-pyridyl)butanamide
CID 1090583
N-[6-(Cyclohexanecarbonyl-amino)-pyridin-3-yl]-3-methoxy-benzamide
CID 1452688
N-[6-(cyclopropanecarbonylamino)pyridin-3-yl]-3-methoxybenzamide
CID 1452890
4-Methoxy-N-(5-phenylacetylamino-pyridin-2-yl)-benzamide
CID 1452908
N-(4-methoxybenzyl)-N'-(pyridin-3-yl)butanediamide
CID 5237831
3-(4-methoxyphenyl)-N-quinolin-3-ylpropanamide
CID 5299704
N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 11225680
N-[1-[(Z)-[[(2-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 11259677
N,N-diisopropyl-4-(3-(4-methoxybenzyl)ureido)-3-phenyl-2-(pyridin-3-yl)butanamide
CID 16068195
N-(2-(2-(4-methoxyphenyl)-3-oxo-6-(3-(trifluoromethyl)benzylamino)pyrido[2,3-b]pyrazin-4(3H)-yl)ethyl)acetamide
CID 24830389

Frequently Asked Questions

What is the IUPAC name of N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide?
The IUPAC name of N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide (CID 11453381) is N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide.
What is the SMILES notation for N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide?
The canonical SMILES for N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide is COc1ccc(CCCC(=O)NC(/N=C(\NC#N)Nc2cccnc2C)C(C)(C)C)cc1.
What is the InChIKey of N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide?
The InChIKey is TUVRBDROWOZYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-17-20(9-7-15-26-17)28-23(27-16-25)30-22(24(2,3)4)29-21(31)10-6-8-18-11-13-19(32-5)14-12-18/h7,9,11-15,22H,6,8,10H2,1-5H3,(H,29,31)(H2,27,28,30).
What are the key properties of N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide?
N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide has a molecular weight of 436.56 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide is sourced from PubChem (CID 11453381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).