[1-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid

C18H28ClN2O4P — CID 170164675

IUPAC[1-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid
SMILESCC(C)CC(C(=O)NC1CCCN(Cc2ccc(Cl)cc2)C1)P(=O)(O)O
InChIInChI=1S/C18H28ClN2O4P/c1-13(2)10-17(26(23,24)25)18(22)20-16-4-3-9-21(12-16)11-14-5-7-15(19)8-6-14/h5-8,13,16-17H,3-4,9-12H2,1-2H3,(H,20,22)(H2,23,24,25)
InChIKeyHQWRTYBHFDJPOV-UHFFFAOYSA-N
MW402.86 g/mol
LogP3.01
Rot. Bonds7

About [1-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid

[1-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid (PubChem CID 170164675) has the molecular formula C18H28ClN2O4P and a molecular weight of 402.86 g/mol. Its IUPAC name is [1-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[1-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid
PubChem CID170164675
Molecular FormulaC18H28ClN2O4P
Molecular Weight402.86 g/mol
Exact Mass402.15
IUPAC Name[1-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid
SMILESCC(C)CC(C(=O)NC1CCCN(Cc2ccc(Cl)cc2)C1)P(=O)(O)O
InChIInChI=1S/C18H28ClN2O4P/c1-13(2)10-17(26(23,24)25)18(22)20-16-4-3-9-21(12-16)11-14-5-7-15(19)8-6-14/h5-8,13,16-17H,3-4,9-12H2,1-2H3,(H,20,22)(H2,23,24,25)
InChIKeyHQWRTYBHFDJPOV-UHFFFAOYSA-N
XLogP3.01
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-2-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]acetate
CID 83982541
1-[(4-chlorophenyl)methyl]-N-(3-methylbutyl)piperidin-3-amine
CID 83995651
N-[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 51636347
N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(4-methoxyphenoxy)acetamide
CID 24791479
(2S)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-cyclopentylpropanamide
CID 9389740
[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamic acid
CID 155341898
N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
CID 45184928
N-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,4-dimethoxybenzamide
CID 25325208
(3R)-1-[(4-chlorophenyl)methyl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 92851220
(2S)-2-amino-N-(1-benzylpiperidin-3-yl)butanamide
CID 79022762
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]oxane-4-carboxamide
CID 42244583

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid?
The IUPAC name of [1-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid (CID 170164675) is [1-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid.
What is the SMILES notation for [1-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid?
The canonical SMILES for [1-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid is CC(C)CC(C(=O)NC1CCCN(Cc2ccc(Cl)cc2)C1)P(=O)(O)O.
What is the InChIKey of [1-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid?
The InChIKey is HQWRTYBHFDJPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN2O4P/c1-13(2)10-17(26(23,24)25)18(22)20-16-4-3-9-21(12-16)11-14-5-7-15(19)8-6-14/h5-8,13,16-17H,3-4,9-12H2,1-2H3,(H,20,22)(H2,23,24,25).
What are the key properties of [1-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid?
[1-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid has a molecular weight of 402.86 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid is sourced from PubChem (CID 170164675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).