2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methyl-4-nitrophenyl)acetamide

C22H27N3O4 — CID 78825993

IUPAC2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCOc1ccc(CN(CC(=O)Nc2ccc([N+](=O)[O-])cc2C)C(C)C2CC2)cc1
InChIInChI=1S/C22H27N3O4/c1-15-12-19(25(27)28)8-11-21(15)23-22(26)14-24(16(2)18-6-7-18)13-17-4-9-20(29-3)10-5-17/h4-5,8-12,16,18H,6-7,13-14H2,1-3H3,(H,23,26)
InChIKeyCTZVJZSOWHYSQU-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.15
Rot. Bonds9

About 2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methyl-4-nitrophenyl)acetamide

2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methyl-4-nitrophenyl)acetamide (PubChem CID 78825993) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methyl-4-nitrophenyl)acetamide
PubChem CID78825993
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCOc1ccc(CN(CC(=O)Nc2ccc([N+](=O)[O-])cc2C)C(C)C2CC2)cc1
InChIInChI=1S/C22H27N3O4/c1-15-12-19(25(27)28)8-11-21(15)23-22(26)14-24(16(2)18-6-7-18)13-17-4-9-20(29-3)10-5-17/h4-5,8-12,16,18H,6-7,13-14H2,1-3H3,(H,23,26)
InChIKeyCTZVJZSOWHYSQU-UHFFFAOYSA-N
XLogP4.15
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxyphenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 8778343
2-[[(1S)-1-cyclopropylethyl]-[(4-methoxyphenyl)methyl]amino]acetic acid
CID 100636955
2-[(4-fluorophenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 9252111
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861709
2-(4-ethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 3389799
N-(3-methoxyphenyl)-2-[methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]acetamide
CID 9198763
2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 8770143
methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2844064
2-[(4-ethoxyphenyl)methyl-methylamino]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 27204439
2-[(4-methoxyphenyl)methyl-[2-(3-nitroanilino)-2-oxoethyl]amino]-N-(3-nitrophenyl)acetamide
CID 3933915
N-(2-methoxy-4-nitrophenyl)-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]acetamide
CID 55571800
3-[4-(1-hydroxyethyl)piperidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 111113845

Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methyl-4-nitrophenyl)acetamide?
The IUPAC name of 2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methyl-4-nitrophenyl)acetamide (CID 78825993) is 2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methyl-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methyl-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methyl-4-nitrophenyl)acetamide is COc1ccc(CN(CC(=O)Nc2ccc([N+](=O)[O-])cc2C)C(C)C2CC2)cc1.
What is the InChIKey of 2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methyl-4-nitrophenyl)acetamide?
The InChIKey is CTZVJZSOWHYSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-15-12-19(25(27)28)8-11-21(15)23-22(26)14-24(16(2)18-6-7-18)13-17-4-9-20(29-3)10-5-17/h4-5,8-12,16,18H,6-7,13-14H2,1-3H3,(H,23,26).
What are the key properties of 2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methyl-4-nitrophenyl)acetamide?
2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methyl-4-nitrophenyl)acetamide has a molecular weight of 397.48 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 78825993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).