2-[[4-(methylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylic acid

C24H29N3O3 — CID 68768689

IUPAC2-[[4-(methylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylic acid
SMILESCNC(=O)NC1(c2ccccc2)CCN(CC2CC2(C(=O)O)c2ccccc2)CC1
InChIInChI=1S/C24H29N3O3/c1-25-22(30)26-23(18-8-4-2-5-9-18)12-14-27(15-13-23)17-20-16-24(20,21(28)29)19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3,(H,28,29)(H2,25,26,30)
InChIKeyQPZONHWGXKMMSR-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.95
Rot. Bonds6

About 2-[[4-(methylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylic acid

2-[[4-(methylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylic acid (PubChem CID 68768689) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-[[4-(methylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(methylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylic acid
PubChem CID68768689
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name2-[[4-(methylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylic acid
SMILESCNC(=O)NC1(c2ccccc2)CCN(CC2CC2(C(=O)O)c2ccccc2)CC1
InChIInChI=1S/C24H29N3O3/c1-25-22(30)26-23(18-8-4-2-5-9-18)12-14-27(15-13-23)17-20-16-24(20,21(28)29)19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3,(H,28,29)(H2,25,26,30)
InChIKeyQPZONHWGXKMMSR-UHFFFAOYSA-N
XLogP2.95
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 68771380
cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 68772424
cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 68766686
cis-(1S,2R)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-phenylcyclopropane-1-carboxamide
CID 67423837
cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-methoxyphenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142777867
1-(4-chlorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 68770758
benzyl 4-(methylcarbamoylamino)-4-phenylpiperidine-1-carboxylate
CID 18414365
cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142777906
trans-(1R,2R)-2-(methylaminomethyl)-1-(4-phenylphenyl)cyclopropane-1-carboxylic acid
CID 70981606
cis-methyl (1R,2S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid
CID 46901462
methyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid
CID 146160203
2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142775183

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(methylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[4-(methylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylic acid (CID 68768689) is 2-[[4-(methylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-(methylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[4-(methylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylic acid is CNC(=O)NC1(c2ccccc2)CCN(CC2CC2(C(=O)O)c2ccccc2)CC1.
What is the InChIKey of 2-[[4-(methylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylic acid?
The InChIKey is QPZONHWGXKMMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-25-22(30)26-23(18-8-4-2-5-9-18)12-14-27(15-13-23)17-20-16-24(20,21(28)29)19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3,(H,28,29)(H2,25,26,30).
What are the key properties of 2-[[4-(methylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylic acid?
2-[[4-(methylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylic acid has a molecular weight of 407.51 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(methylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 68768689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).