N-[4-amino-3,3-dimethyl-1-nitroimino-1-(pyridin-3-ylamino)butan-2-yl]-4-phenylbenzamide

C24H26N6O3 — CID 173219509

IUPACN-[4-amino-3,3-dimethyl-1-nitroimino-1-(pyridin-3-ylamino)butan-2-yl]-4-phenylbenzamide
SMILESCC(C)(CN)C(NC(=O)c1ccc(-c2ccccc2)cc1)C(=N[N+](=O)[O-])Nc1cccnc1
InChIInChI=1S/C24H26N6O3/c1-24(2,16-25)21(22(29-30(32)33)27-20-9-6-14-26-15-20)28-23(31)19-12-10-18(11-13-19)17-7-4-3-5-8-17/h3-15,21H,16,25H2,1-2H3,(H,27,29)(H,28,31)
InChIKeyYYHRBPPFTCVCHN-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.53
Rot. Bonds8

About N-[4-amino-3,3-dimethyl-1-nitroimino-1-(pyridin-3-ylamino)butan-2-yl]-4-phenylbenzamide

N-[4-amino-3,3-dimethyl-1-nitroimino-1-(pyridin-3-ylamino)butan-2-yl]-4-phenylbenzamide (PubChem CID 173219509) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[4-amino-3,3-dimethyl-1-nitroimino-1-(pyridin-3-ylamino)butan-2-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[4-amino-3,3-dimethyl-1-nitroimino-1-(pyridin-3-ylamino)butan-2-yl]-4-phenylbenzamide
PubChem CID173219509
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC NameN-[4-amino-3,3-dimethyl-1-nitroimino-1-(pyridin-3-ylamino)butan-2-yl]-4-phenylbenzamide
SMILESCC(C)(CN)C(NC(=O)c1ccc(-c2ccccc2)cc1)C(=N[N+](=O)[O-])Nc1cccnc1
InChIInChI=1S/C24H26N6O3/c1-24(2,16-25)21(22(29-30(32)33)27-20-9-6-14-26-15-20)28-23(31)19-12-10-18(11-13-19)17-7-4-3-5-8-17/h3-15,21H,16,25H2,1-2H3,(H,27,29)(H,28,31)
InChIKeyYYHRBPPFTCVCHN-UHFFFAOYSA-N
XLogP3.53
TPSA135.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2,2-dimethyl-3-[(N'-nitro-N-pyridin-3-ylcarbamimidoyl)amino]propyl]-4-phenylbenzamide
CID 173218723
4-chloro-N-[2,2-dimethyl-1-[(Z)-[nitramido-(pyridin-3-ylamino)methylidene]amino]-3-phenylpropyl]benzamide
CID 10184350
nitric acid;2-nitro-1-pyridin-3-ylguanidine
CID 173142805
4-tert-butyl-N-pyridin-3-ylbenzamide
CID 676176
N-[2-(1-adamantyl)-1-[[(E)-N'-nitro-N-pyridin-3-ylcarbamimidoyl]amino]ethyl]-4-chlorobenzamide
CID 135528471
2-methyl-5-[(2-methyl-1-pyridin-3-ylpropan-2-yl)amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
CID 123510366
N-[1-[(Z)-[benzenesulfonamido-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylbutyl]-4-chlorobenzamide
CID 10186036
4-chloro-N-[2,2-dichloro-1-[[nitramido-(pyridin-3-ylamino)methylidene]amino]pentyl]benzamide
CID 90970045
N-pyridin-3-ylbenzamide;dihydrochloride
CID 174671785
4-(aminomethyl)-N-pyridin-3-ylbenzamide
CID 16774572
4-chloro-N-[1-[[(methoxyamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide
CID 73462619
4-chloro-N-[1-[(Z)-[(hydroxyamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide
CID 87797173

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3,3-dimethyl-1-nitroimino-1-(pyridin-3-ylamino)butan-2-yl]-4-phenylbenzamide?
The IUPAC name of N-[4-amino-3,3-dimethyl-1-nitroimino-1-(pyridin-3-ylamino)butan-2-yl]-4-phenylbenzamide (CID 173219509) is N-[4-amino-3,3-dimethyl-1-nitroimino-1-(pyridin-3-ylamino)butan-2-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[4-amino-3,3-dimethyl-1-nitroimino-1-(pyridin-3-ylamino)butan-2-yl]-4-phenylbenzamide?
The canonical SMILES for N-[4-amino-3,3-dimethyl-1-nitroimino-1-(pyridin-3-ylamino)butan-2-yl]-4-phenylbenzamide is CC(C)(CN)C(NC(=O)c1ccc(-c2ccccc2)cc1)C(=N[N+](=O)[O-])Nc1cccnc1.
What is the InChIKey of N-[4-amino-3,3-dimethyl-1-nitroimino-1-(pyridin-3-ylamino)butan-2-yl]-4-phenylbenzamide?
The InChIKey is YYHRBPPFTCVCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-24(2,16-25)21(22(29-30(32)33)27-20-9-6-14-26-15-20)28-23(31)19-12-10-18(11-13-19)17-7-4-3-5-8-17/h3-15,21H,16,25H2,1-2H3,(H,27,29)(H,28,31).
What are the key properties of N-[4-amino-3,3-dimethyl-1-nitroimino-1-(pyridin-3-ylamino)butan-2-yl]-4-phenylbenzamide?
N-[4-amino-3,3-dimethyl-1-nitroimino-1-(pyridin-3-ylamino)butan-2-yl]-4-phenylbenzamide has a molecular weight of 446.51 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3,3-dimethyl-1-nitroimino-1-(pyridin-3-ylamino)butan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 173219509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).