2-[[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]acetic acid

C25H40N4O3 — CID 142033219

IUPAC2-[[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]acetic acid
SMILESCCCN(C(=O)NCc1ccccc1)C1CCN(CC2CCC(N(C)CC(=O)O)C2)CC1
InChIInChI=1S/C25H40N4O3/c1-3-13-29(25(32)26-17-20-7-5-4-6-8-20)22-11-14-28(15-12-22)18-21-9-10-23(16-21)27(2)19-24(30)31/h4-8,21-23H,3,9-19H2,1-2H3,(H,26,32)(H,30,31)
InChIKeyYEWAOWMNINYDSF-UHFFFAOYSA-N
MW444.62 g/mol
LogP3.26
Rot. Bonds10

About 2-[[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]acetic acid

2-[[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]acetic acid (PubChem CID 142033219) has the molecular formula C25H40N4O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is 2-[[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]acetic acid
PubChem CID142033219
Molecular FormulaC25H40N4O3
Molecular Weight444.62 g/mol
Exact Mass444.31
IUPAC Name2-[[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]acetic acid
SMILESCCCN(C(=O)NCc1ccccc1)C1CCN(CC2CCC(N(C)CC(=O)O)C2)CC1
InChIInChI=1S/C25H40N4O3/c1-3-13-29(25(32)26-17-20-7-5-4-6-8-20)22-11-14-28(15-12-22)18-21-9-10-23(16-21)27(2)19-24(30)31/h4-8,21-23H,3,9-19H2,1-2H3,(H,26,32)(H,30,31)
InChIKeyYEWAOWMNINYDSF-UHFFFAOYSA-N
XLogP3.26
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzene;N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-N-methylcyclohexanecarboxamide
CID 142033558
2-[methyl-[(3R)-3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid
CID 153052530
N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzamide;hydrochloride
CID 70159263
1-[1-[[(1S)-4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-benzyl-1-propylurea
CID 142033580
1-(1-benzylpiperidin-4-yl)-3-(cyclohexylmethyl)-1-propylurea
CID 141100611
benzene;3-benzyl-1-[1-[[(3S)-1-(1-cyclohexylethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-1-ethylurea;formic acid
CID 142021599
2-[benzylcarbamoyl(propyl)amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3906670
N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcyclohexanecarboxamide;N-methyl-N-[(3S,4S)-3-[[4-[(4-methylphenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]benzamide
CID 91499440
1-(3-amino-3-sulfanylidenepropyl)-3-benzyl-1-cyclopropylurea
CID 107653524
3-benzyl-1-[(4-methylphenyl)methyl]-1-[1-(2-methylpropyl)piperidin-4-yl]urea
CID 10293998
1-(4-aminocyclohexyl)-3-benzyl-1-methylurea
CID 107652884
1-(cyclohexylmethyl)-3-phenylpyrrolidine;3-[(3,4-dichlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-1-propylurea;ethane;ethynol
CID 142021428

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]acetic acid?
The IUPAC name of 2-[[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]acetic acid (CID 142033219) is 2-[[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]acetic acid is CCCN(C(=O)NCc1ccccc1)C1CCN(CC2CCC(N(C)CC(=O)O)C2)CC1.
What is the InChIKey of 2-[[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]acetic acid?
The InChIKey is YEWAOWMNINYDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O3/c1-3-13-29(25(32)26-17-20-7-5-4-6-8-20)22-11-14-28(15-12-22)18-21-9-10-23(16-21)27(2)19-24(30)31/h4-8,21-23H,3,9-19H2,1-2H3,(H,26,32)(H,30,31).
What are the key properties of 2-[[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]acetic acid?
2-[[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]acetic acid has a molecular weight of 444.62 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]acetic acid is sourced from PubChem (CID 142033219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).