2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoic acid

C19H29N3O3 — CID 5192686

IUPAC2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)NC1CCN(Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C19H29N3O3/c1-3-14(2)17(18(23)24)21-19(25)20-16-9-11-22(12-10-16)13-15-7-5-4-6-8-15/h4-8,14,16-17H,3,9-13H2,1-2H3,(H,23,24)(H2,20,21,25)
InChIKeyXGBNPZQBNQBQNN-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.45
Rot. Bonds7

About 2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoic acid

2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoic acid (PubChem CID 5192686) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoic acid
PubChem CID5192686
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)NC1CCN(Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C19H29N3O3/c1-3-14(2)17(18(23)24)21-19(25)20-16-9-11-22(12-10-16)13-15-7-5-4-6-8-15/h4-8,14,16-17H,3,9-13H2,1-2H3,(H,23,24)(H2,20,21,25)
InChIKeyXGBNPZQBNQBQNN-UHFFFAOYSA-N
XLogP2.45
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S,3R)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoate
CID 7529321
(2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoic acid
CID 945258
N-(1-benzylpiperidin-4-yl)-3-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 42696307
ethyl 4-[(1-benzylpiperidin-4-yl)carbamoylamino]piperidine-1-carboxylate
CID 55472237
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)propanamide
CID 770488
1-(1-benzylpiperidin-4-yl)-3-[(1S)-1-[4-(phenylcarbamoylamino)phenyl]ethyl]urea
CID 51726136
2-(cyclohexylcarbamoylamino)-3-methylpentanoic acid
CID 4269687
1-(1-benzylpiperidin-4-yl)-3-(1-phenyl-3-sulfanylpropan-2-yl)urea
CID 22905498
1-(1-benzylpiperidin-4-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 42695642
N-(1-benzylpiperidin-4-yl)-2-phenoxypropanamide
CID 3246759
1-(1-benzylpiperidin-4-yl)-3-(4-propan-2-ylphenyl)urea
CID 3730510
1-(1-benzylpiperidin-4-yl)-3-(1-methylcyclobutyl)urea
CID 136517668

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoic acid (CID 5192686) is 2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)NC1CCN(Cc2ccccc2)CC1)C(=O)O.
What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoic acid?
The InChIKey is XGBNPZQBNQBQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-3-14(2)17(18(23)24)21-19(25)20-16-9-11-22(12-10-16)13-15-7-5-4-6-8-15/h4-8,14,16-17H,3,9-13H2,1-2H3,(H,23,24)(H2,20,21,25).
What are the key properties of 2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoic acid?
2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoic acid has a molecular weight of 347.46 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 5192686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).