N-[3-[[3-amino-5-[(3-methyl-5-nitrophenyl)methyl]phenyl]methyl]phenyl]acetamide

C23H23N3O3 — CID 145158687

IUPACN-[3-[[3-amino-5-[(3-methyl-5-nitrophenyl)methyl]phenyl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Cc2cc(N)cc(Cc3cc(C)cc([N+](=O)[O-])c3)c2)c1
InChIInChI=1S/C23H23N3O3/c1-15-6-18(14-23(7-15)26(28)29)9-20-10-19(11-21(24)12-20)8-17-4-3-5-22(13-17)25-16(2)27/h3-7,10-14H,8-9,24H2,1-2H3,(H,25,27)
InChIKeyQHTOGYABCUOHAD-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.63
Rot. Bonds6

About N-[3-[[3-amino-5-[(3-methyl-5-nitrophenyl)methyl]phenyl]methyl]phenyl]acetamide

N-[3-[[3-amino-5-[(3-methyl-5-nitrophenyl)methyl]phenyl]methyl]phenyl]acetamide (PubChem CID 145158687) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-[3-[[3-amino-5-[(3-methyl-5-nitrophenyl)methyl]phenyl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[3-amino-5-[(3-methyl-5-nitrophenyl)methyl]phenyl]methyl]phenyl]acetamide
PubChem CID145158687
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC NameN-[3-[[3-amino-5-[(3-methyl-5-nitrophenyl)methyl]phenyl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Cc2cc(N)cc(Cc3cc(C)cc([N+](=O)[O-])c3)c2)c1
InChIInChI=1S/C23H23N3O3/c1-15-6-18(14-23(7-15)26(28)29)9-20-10-19(11-21(24)12-20)8-17-4-3-5-22(13-17)25-16(2)27/h3-7,10-14H,8-9,24H2,1-2H3,(H,25,27)
InChIKeyQHTOGYABCUOHAD-UHFFFAOYSA-N
XLogP4.63
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

ethane;N-(3-nitrophenyl)acetamide
CID 90876834
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
(3-nitrophenyl)methyl 3-acetamidobenzoate
CID 2582139
N-(3-acetamidophenyl)-2-(4-nitrophenyl)acetamide
CID 3317661
N'-(3,5-dimethylphenyl)-N-(3-nitrophenyl)oxamide
CID 45001006
3-(3-aminophenyl)-N-(3-nitrophenyl)propanamide
CID 115341147
N-[3-(2-hydroxyethyl)-5-nitrophenyl]acetamide
CID 91552983
N-[3-(aminomethyl)phenyl]acetamide;hydrochloride
CID 2760945
3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 112649015
[3-[(3-nitrophenyl)methylamino]phenyl]urea
CID 43744457
(3-methyl-5-nitrophenyl)methanol
CID 14033015
N-[3-[(1Z,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]phenyl]acetamide
CID 92526201

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-amino-5-[(3-methyl-5-nitrophenyl)methyl]phenyl]methyl]phenyl]acetamide?
The IUPAC name of N-[3-[[3-amino-5-[(3-methyl-5-nitrophenyl)methyl]phenyl]methyl]phenyl]acetamide (CID 145158687) is N-[3-[[3-amino-5-[(3-methyl-5-nitrophenyl)methyl]phenyl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[[3-amino-5-[(3-methyl-5-nitrophenyl)methyl]phenyl]methyl]phenyl]acetamide?
The canonical SMILES for N-[3-[[3-amino-5-[(3-methyl-5-nitrophenyl)methyl]phenyl]methyl]phenyl]acetamide is CC(=O)Nc1cccc(Cc2cc(N)cc(Cc3cc(C)cc([N+](=O)[O-])c3)c2)c1.
What is the InChIKey of N-[3-[[3-amino-5-[(3-methyl-5-nitrophenyl)methyl]phenyl]methyl]phenyl]acetamide?
The InChIKey is QHTOGYABCUOHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-15-6-18(14-23(7-15)26(28)29)9-20-10-19(11-21(24)12-20)8-17-4-3-5-22(13-17)25-16(2)27/h3-7,10-14H,8-9,24H2,1-2H3,(H,25,27).
What are the key properties of N-[3-[[3-amino-5-[(3-methyl-5-nitrophenyl)methyl]phenyl]methyl]phenyl]acetamide?
N-[3-[[3-amino-5-[(3-methyl-5-nitrophenyl)methyl]phenyl]methyl]phenyl]acetamide has a molecular weight of 389.46 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-amino-5-[(3-methyl-5-nitrophenyl)methyl]phenyl]methyl]phenyl]acetamide is sourced from PubChem (CID 145158687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).