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

C19H21BrN6O — CID 91376987

IUPAC4-bromo-N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide
SMILESCC(C)(C)C(N=C(NC#N)Nc1cccnc1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H21BrN6O/c1-19(2,3)17(25-16(27)13-6-8-14(20)9-7-13)26-18(23-12-21)24-15-5-4-10-22-11-15/h4-11,17H,1-3H3,(H,25,27)(H2,23,24,26)
InChIKeyLVJDXPNOIXPZST-UHFFFAOYSA-N
MW429.32 g/mol
LogP3.48
Rot. Bonds4

About 4-bromo-N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide

4-bromo-N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide (PubChem CID 91376987) has the molecular formula C19H21BrN6O and a molecular weight of 429.32 g/mol. Its IUPAC name is 4-bromo-N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide
PubChem CID91376987
Molecular FormulaC19H21BrN6O
Molecular Weight429.32 g/mol
Exact Mass428.10
IUPAC Name4-bromo-N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide
SMILESCC(C)(C)C(N=C(NC#N)Nc1cccnc1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H21BrN6O/c1-19(2,3)17(25-16(27)13-6-8-14(20)9-7-13)26-18(23-12-21)24-15-5-4-10-22-11-15/h4-11,17H,1-3H3,(H,25,27)(H2,23,24,26)
InChIKeyLVJDXPNOIXPZST-UHFFFAOYSA-N
XLogP3.48
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 53.48
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-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
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-hydroxy-2,2-dimethylpropyl]benzamide
CID 18770686
N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]ethyl]benzamide
CID 22953517
N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 10181463
4-chloro-N-[1-[(Z)-[(hydroxyamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide
CID 87797173
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]-2,2-dimethyl-4-sulfamoylbutyl]benzamide
CID 18770649
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-(dimethylamino)-2,2-dimethylbutyl]benzamide
CID 18770767
3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
CID 85331489
N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-3-phenylpropanamide
CID 73462636
1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-3-ylguanidine
CID 14443568

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide?
The IUPAC name of 4-bromo-N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide (CID 91376987) is 4-bromo-N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide?
The canonical SMILES for 4-bromo-N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide is CC(C)(C)C(N=C(NC#N)Nc1cccnc1)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide?
The InChIKey is LVJDXPNOIXPZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN6O/c1-19(2,3)17(25-16(27)13-6-8-14(20)9-7-13)26-18(23-12-21)24-15-5-4-10-22-11-15/h4-11,17H,1-3H3,(H,25,27)(H2,23,24,26).
What are the key properties of 4-bromo-N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide?
4-bromo-N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide has a molecular weight of 429.32 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide is sourced from PubChem (CID 91376987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).