(2S)-2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(2-methoxy-5-nitrophenyl)propanamide

C23H29N3O4 — CID 8915659

IUPAC(2S)-2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N(Cc1ccc(C(C)C)cc1)C1CC1
InChIInChI=1S/C23H29N3O4/c1-15(2)18-7-5-17(6-8-18)14-25(19-9-10-19)16(3)23(27)24-21-13-20(26(28)29)11-12-22(21)30-4/h5-8,11-13,15-16,19H,9-10,14H2,1-4H3,(H,24,27)/t16-/m0/s1
InChIKeyYNGWYZGRIJUFSD-INIZCTEOSA-N
MW411.50 g/mol
LogP4.72
Rot. Bonds9

About (2S)-2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(2-methoxy-5-nitrophenyl)propanamide

(2S)-2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 8915659) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is (2S)-2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID8915659
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name(2S)-2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N(Cc1ccc(C(C)C)cc1)C1CC1
InChIInChI=1S/C23H29N3O4/c1-15(2)18-7-5-17(6-8-18)14-25(19-9-10-19)16(3)23(27)24-21-13-20(26(28)29)11-12-22(21)30-4/h5-8,11-13,15-16,19H,9-10,14H2,1-4H3,(H,24,27)/t16-/m0/s1
InChIKeyYNGWYZGRIJUFSD-INIZCTEOSA-N
XLogP4.72
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.72
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

(2S)-2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(2-methoxy-4-nitrophenyl)propanamide
CID 8915870
(2S)-2-[(4-chlorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2657422
(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 9431803
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 46809805
N-(2-methoxy-5-nitrophenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782119
3-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
CID 119911801
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863163
(2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 9295189
cyclopropyl-[(4-fluorophenyl)methyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]azanium
CID 8905125
N-(2-methoxy-5-nitrophenyl)-2-(methylamino)propanamide
CID 60638823
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-(2-methylpropyl)azanium
CID 8933751
(2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7815568

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(2-methoxy-5-nitrophenyl)propanamide (CID 8915659) is (2S)-2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N(Cc1ccc(C(C)C)cc1)C1CC1.
What is the InChIKey of (2S)-2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(2-methoxy-5-nitrophenyl)propanamide?
The InChIKey is YNGWYZGRIJUFSD-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-15(2)18-7-5-17(6-8-18)14-25(19-9-10-19)16(3)23(27)24-21-13-20(26(28)29)11-12-22(21)30-4/h5-8,11-13,15-16,19H,9-10,14H2,1-4H3,(H,24,27)/t16-/m0/s1.
What are the key properties of (2S)-2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(2-methoxy-5-nitrophenyl)propanamide?
(2S)-2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 411.50 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 8915659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).