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

C28H37N3O3 — CID 42870167

IUPACN-cyclohexyl-2-methyl-N-[[1-[(4-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide
SMILESCC(C)C(=O)N(CC1CN(Cc2ccc([N+](=O)[O-])cc2)CC1c1ccccc1)C1CCCCC1
InChIInChI=1S/C28H37N3O3/c1-21(2)28(32)30(25-11-7-4-8-12-25)19-24-18-29(20-27(24)23-9-5-3-6-10-23)17-22-13-15-26(16-14-22)31(33)34/h3,5-6,9-10,13-16,21,24-25,27H,4,7-8,11-12,17-20H2,1-2H3
InChIKeyIYLRWIDWVDWJEZ-UHFFFAOYSA-N
MW463.62 g/mol
LogP5.63
Rot. Bonds8

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

N-cyclohexyl-2-methyl-N-[[1-[(4-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide (PubChem CID 42870167) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is N-cyclohexyl-2-methyl-N-[[1-[(4-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-methyl-N-[[1-[(4-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide
PubChem CID42870167
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC NameN-cyclohexyl-2-methyl-N-[[1-[(4-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide
SMILESCC(C)C(=O)N(CC1CN(Cc2ccc([N+](=O)[O-])cc2)CC1c1ccccc1)C1CCCCC1
InChIInChI=1S/C28H37N3O3/c1-21(2)28(32)30(25-11-7-4-8-12-25)19-24-18-29(20-27(24)23-9-5-3-6-10-23)17-22-13-15-26(16-14-22)31(33)34/h3,5-6,9-10,13-16,21,24-25,27H,4,7-8,11-12,17-20H2,1-2H3
InChIKeyIYLRWIDWVDWJEZ-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-methyl-N-[[1-[(4-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide?
The IUPAC name of N-cyclohexyl-2-methyl-N-[[1-[(4-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide (CID 42870167) is N-cyclohexyl-2-methyl-N-[[1-[(4-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide.
What is the SMILES notation for N-cyclohexyl-2-methyl-N-[[1-[(4-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide?
The canonical SMILES for N-cyclohexyl-2-methyl-N-[[1-[(4-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide is CC(C)C(=O)N(CC1CN(Cc2ccc([N+](=O)[O-])cc2)CC1c1ccccc1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-methyl-N-[[1-[(4-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide?
The InChIKey is IYLRWIDWVDWJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-21(2)28(32)30(25-11-7-4-8-12-25)19-24-18-29(20-27(24)23-9-5-3-6-10-23)17-22-13-15-26(16-14-22)31(33)34/h3,5-6,9-10,13-16,21,24-25,27H,4,7-8,11-12,17-20H2,1-2H3.
What are the key properties of N-cyclohexyl-2-methyl-N-[[1-[(4-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide?
N-cyclohexyl-2-methyl-N-[[1-[(4-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-[[1-[(4-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide is sourced from PubChem (CID 42870167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).