N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide

C25H35N5O3 — CID 5012211

IUPACN-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide
SMILESCc1ccc(NCC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N(CC(C)C)CC(C)C)cc1C
InChIInChI=1S/C25H35N5O3/c1-17(2)15-29(16-18(3)4)24-10-9-23(30(32)33)12-21(24)13-27-28-25(31)14-26-22-8-7-19(5)20(6)11-22/h7-13,17-18,26H,14-16H2,1-6H3,(H,28,31)
InChIKeyAYZCVIPGTYXMAP-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.89
Rot. Bonds11

About N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide

N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide (PubChem CID 5012211) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide.

Molecular Properties

Compound NameN-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide
PubChem CID5012211
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC NameN-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide
SMILESCc1ccc(NCC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N(CC(C)C)CC(C)C)cc1C
InChIInChI=1S/C25H35N5O3/c1-17(2)15-29(16-18(3)4)24-10-9-23(30(32)33)12-21(24)13-27-28-25(31)14-26-22-8-7-19(5)20(6)11-22/h7-13,17-18,26H,14-16H2,1-6H3,(H,28,31)
InChIKeyAYZCVIPGTYXMAP-UHFFFAOYSA-N
XLogP4.89
TPSA99.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethylanilino)-N-[(E)-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]acetamide
CID 126117747
1-[(E)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-3-phenylthiourea
CID 46501614
N-[(Z)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 6036793
N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(2-bromophenoxy)acetamide
CID 4234942
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135479340
2-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 7290533
2-[(Z)-[[2-(4-chloroanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 7073727
2-(2,4-dimethylanilino)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 4630446
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 135579191
N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 136919359
2-(3,4-dimethylanilino)-N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]acetamide
CID 135788625
2-(3,4-dimethylanilino)-N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]acetamide
CID 126197184

Frequently Asked Questions

What is the IUPAC name of N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide?
The IUPAC name of N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide (CID 5012211) is N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide.
What is the SMILES notation for N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide?
The canonical SMILES for N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide is Cc1ccc(NCC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N(CC(C)C)CC(C)C)cc1C.
What is the InChIKey of N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide?
The InChIKey is AYZCVIPGTYXMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-17(2)15-29(16-18(3)4)24-10-9-23(30(32)33)12-21(24)13-27-28-25(31)14-26-22-8-7-19(5)20(6)11-22/h7-13,17-18,26H,14-16H2,1-6H3,(H,28,31).
What are the key properties of N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide?
N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide has a molecular weight of 453.59 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide is sourced from PubChem (CID 5012211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).