N-cyclohexyl-2-methyl-N-[[(3S,4R)-1-[(2-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide

C28H37N3O3 — CID 129423187

IUPACN-cyclohexyl-2-methyl-N-[[(3S,4R)-1-[(2-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide
SMILESCC(C)C(=O)N(C[C@@H]1CN(Cc2ccccc2[N+](=O)[O-])C[C@H]1c1ccccc1)C1CCCCC1
InChIInChI=1S/C28H37N3O3/c1-21(2)28(32)30(25-14-7-4-8-15-25)19-24-18-29(20-26(24)22-11-5-3-6-12-22)17-23-13-9-10-16-27(23)31(33)34/h3,5-6,9-13,16,21,24-26H,4,7-8,14-15,17-20H2,1-2H3/t24-,26-/m0/s1
InChIKeyRMEJFOBXHWKKLX-AHWVRZQESA-N
MW463.62 g/mol
LogP5.63
Rot. Bonds8

About N-cyclohexyl-2-methyl-N-[[(3S,4R)-1-[(2-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide

N-cyclohexyl-2-methyl-N-[[(3S,4R)-1-[(2-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide (PubChem CID 129423187) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is N-cyclohexyl-2-methyl-N-[[(3S,4R)-1-[(2-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-methyl-N-[[(3S,4R)-1-[(2-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide
PubChem CID129423187
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC NameN-cyclohexyl-2-methyl-N-[[(3S,4R)-1-[(2-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide
SMILESCC(C)C(=O)N(C[C@@H]1CN(Cc2ccccc2[N+](=O)[O-])C[C@H]1c1ccccc1)C1CCCCC1
InChIInChI=1S/C28H37N3O3/c1-21(2)28(32)30(25-14-7-4-8-15-25)19-24-18-29(20-26(24)22-11-5-3-6-12-22)17-23-13-9-10-16-27(23)31(33)34/h3,5-6,9-13,16,21,24-26H,4,7-8,14-15,17-20H2,1-2H3/t24-,26-/m0/s1
InChIKeyRMEJFOBXHWKKLX-AHWVRZQESA-N
XLogP5.63
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-cyclohexyl-2-methyl-N-[[(3S,4R)-1-[(2-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclohexyl-2-methyl-N-[[1-[(4-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide
CID 42870167
N-cyclohexyl-N-[[4-(3-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 42870371
N-cyclohexyl-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]benzamide
CID 92992533
N-cyclohexyl-2-methyl-N-[[4-(4-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide
CID 42870251
N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide
CID 129446905
N-cyclohexyl-N-[[1-[(4,5-dimethylfuran-2-yl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 42870361
4-fluoro-N-[[(3R,4R)-4-(2-methylphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 92992315
4-fluoro-N-[[4-(2-methylphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46062879
N-(4-ethylphenyl)-2-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]propanamide
CID 46052039
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
N,N-dimethyl-2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 37107425
N-cyclopropyl-2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]propanamide
CID 43043050

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-methyl-N-[[(3S,4R)-1-[(2-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide?
The IUPAC name of N-cyclohexyl-2-methyl-N-[[(3S,4R)-1-[(2-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide (CID 129423187) is N-cyclohexyl-2-methyl-N-[[(3S,4R)-1-[(2-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide.
What is the SMILES notation for N-cyclohexyl-2-methyl-N-[[(3S,4R)-1-[(2-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide?
The canonical SMILES for N-cyclohexyl-2-methyl-N-[[(3S,4R)-1-[(2-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide is CC(C)C(=O)N(C[C@@H]1CN(Cc2ccccc2[N+](=O)[O-])C[C@H]1c1ccccc1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-methyl-N-[[(3S,4R)-1-[(2-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide?
The InChIKey is RMEJFOBXHWKKLX-AHWVRZQESA-N. The full InChI is InChI=1S/C28H37N3O3/c1-21(2)28(32)30(25-14-7-4-8-15-25)19-24-18-29(20-26(24)22-11-5-3-6-12-22)17-23-13-9-10-16-27(23)31(33)34/h3,5-6,9-13,16,21,24-26H,4,7-8,14-15,17-20H2,1-2H3/t24-,26-/m0/s1.
What are the key properties of N-cyclohexyl-2-methyl-N-[[(3S,4R)-1-[(2-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide?
N-cyclohexyl-2-methyl-N-[[(3S,4R)-1-[(2-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide has a molecular weight of 463.62 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-methyl-N-[[(3S,4R)-1-[(2-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide is sourced from PubChem (CID 129423187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).