N-cyclohexyl-N-[[(3S,4S)-1-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide

C29H38N2O — CID 129427567

IUPACN-cyclohexyl-N-[[(3S,4S)-1-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
SMILESCc1ccccc1[C@H]1CN(CC2CC2)C[C@H]1CN(C(=O)c1ccccc1)C1CCCCC1
InChIInChI=1S/C29H38N2O/c1-22-10-8-9-15-27(22)28-21-30(18-23-16-17-23)19-25(28)20-31(26-13-6-3-7-14-26)29(32)24-11-4-2-5-12-24/h2,4-5,8-12,15,23,25-26,28H,3,6-7,13-14,16-21H2,1H3/t25-,28-/m0/s1
InChIKeyNJUUDVSYZBKBAT-LSYYVWMOSA-N
MW430.64 g/mol
LogP5.90
Rot. Bonds7

About N-cyclohexyl-N-[[(3S,4S)-1-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide

N-cyclohexyl-N-[[(3S,4S)-1-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide (PubChem CID 129427567) has the molecular formula C29H38N2O and a molecular weight of 430.64 g/mol. Its IUPAC name is N-cyclohexyl-N-[[(3S,4S)-1-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[[(3S,4S)-1-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
PubChem CID129427567
Molecular FormulaC29H38N2O
Molecular Weight430.64 g/mol
Exact Mass430.30
IUPAC NameN-cyclohexyl-N-[[(3S,4S)-1-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
SMILESCc1ccccc1[C@H]1CN(CC2CC2)C[C@H]1CN(C(=O)c1ccccc1)C1CCCCC1
InChIInChI=1S/C29H38N2O/c1-22-10-8-9-15-27(22)28-21-30(18-23-16-17-23)19-25(28)20-31(26-13-6-3-7-14-26)29(32)24-11-4-2-5-12-24/h2,4-5,8-12,15,23,25-26,28H,3,6-7,13-14,16-21H2,1H3/t25-,28-/m0/s1
InChIKeyNJUUDVSYZBKBAT-LSYYVWMOSA-N
XLogP5.90
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-benzyl-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-cyclohexylbenzamide
CID 42863591
N-cyclohexyl-N-[[1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 46062928
N-cyclohexyl-N-[[(3S,4R)-1-[[4-(dimethylamino)phenyl]methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 98634851
N-cyclohexyl-N-[[(3S,4R)-1-(furan-2-ylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 129427225
N-cyclohexyl-N-[[(3R,4S)-1-[(3-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 92992411
N-cyclohexyl-4-fluoro-N-[[1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 42863981
N-cyclohexyl-4-fluoro-N-[[(3S,4R)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]benzamide
CID 100900420
N-cyclohexyl-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]benzamide
CID 92992533
N-cyclopropyl-3-methyl-N-[[4-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl]benzamide
CID 42864184
N-[[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-cyclohexylbenzamide
CID 42863586
(3R,4S)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 133131957
N-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 92992335

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[[(3S,4S)-1-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of N-cyclohexyl-N-[[(3S,4S)-1-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide (CID 129427567) is N-cyclohexyl-N-[[(3S,4S)-1-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for N-cyclohexyl-N-[[(3S,4S)-1-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for N-cyclohexyl-N-[[(3S,4S)-1-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide is Cc1ccccc1[C@H]1CN(CC2CC2)C[C@H]1CN(C(=O)c1ccccc1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-[[(3S,4S)-1-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is NJUUDVSYZBKBAT-LSYYVWMOSA-N. The full InChI is InChI=1S/C29H38N2O/c1-22-10-8-9-15-27(22)28-21-30(18-23-16-17-23)19-25(28)20-31(26-13-6-3-7-14-26)29(32)24-11-4-2-5-12-24/h2,4-5,8-12,15,23,25-26,28H,3,6-7,13-14,16-21H2,1H3/t25-,28-/m0/s1.
What are the key properties of N-cyclohexyl-N-[[(3S,4S)-1-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide?
N-cyclohexyl-N-[[(3S,4S)-1-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 430.64 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[[(3S,4S)-1-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 129427567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).