N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-3-phenylpropanamide

C21H26N6O — CID 73462636

IUPACN-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-3-phenylpropanamide
SMILESCC(C)(C)C(N=C(NC#N)Nc1cccnc1)NC(=O)CCc1ccccc1
InChIInChI=1S/C21H26N6O/c1-21(2,3)19(26-18(28)12-11-16-8-5-4-6-9-16)27-20(24-15-22)25-17-10-7-13-23-14-17/h4-10,13-14,19H,11-12H2,1-3H3,(H,26,28)(H2,24,25,27)
InChIKeyNVAUSEBIFREFCV-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.04
Rot. Bonds6

About N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-3-phenylpropanamide

N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-3-phenylpropanamide (PubChem CID 73462636) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-3-phenylpropanamide
PubChem CID73462636
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC NameN-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-3-phenylpropanamide
SMILESCC(C)(C)C(N=C(NC#N)Nc1cccnc1)NC(=O)CCc1ccccc1
InChIInChI=1S/C21H26N6O/c1-21(2,3)19(26-18(28)12-11-16-8-5-4-6-9-16)27-20(24-15-22)25-17-10-7-13-23-14-17/h4-10,13-14,19H,11-12H2,1-3H3,(H,26,28)(H2,24,25,27)
InChIKeyNVAUSEBIFREFCV-UHFFFAOYSA-N
XLogP3.04
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

4-bromo-N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide
CID 91376987
N-[1-[[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-5-phenylpentanamide
CID 74022753
N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]ethyl]benzamide
CID 22953517
1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-3-ylguanidine
CID 14443568
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-hydroxy-2,2-dimethylpropyl]benzamide
CID 18770686
N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 10181463
4-chloro-N-[(1R)-2,2-dichloro-1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
CID 54582951
4-chloro-N-[(1S)-2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
CID 91333617
3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
CID 85331489
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-methoxy-2,2-dimethylbutyl]benzamide
CID 18770668
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-(dimethylamino)-2,2-dimethylbutyl]benzamide
CID 18770767
1-cyano-2-(2-methylpentan-2-yl)-3-pyridin-3-ylguanidine
CID 3042788

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-3-phenylpropanamide?
The IUPAC name of N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-3-phenylpropanamide (CID 73462636) is N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-3-phenylpropanamide.
What is the SMILES notation for N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-3-phenylpropanamide?
The canonical SMILES for N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-3-phenylpropanamide is CC(C)(C)C(N=C(NC#N)Nc1cccnc1)NC(=O)CCc1ccccc1.
What is the InChIKey of N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-3-phenylpropanamide?
The InChIKey is NVAUSEBIFREFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-21(2,3)19(26-18(28)12-11-16-8-5-4-6-9-16)27-20(24-15-22)25-17-10-7-13-23-14-17/h4-10,13-14,19H,11-12H2,1-3H3,(H,26,28)(H2,24,25,27).
What are the key properties of N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-3-phenylpropanamide?
N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-3-phenylpropanamide has a molecular weight of 378.48 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-3-phenylpropanamide is sourced from PubChem (CID 73462636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).