[[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetyl]amino]urea

C20H29ClN4O3 — CID 138641654

IUPAC[[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetyl]amino]urea
SMILESCCC(CC)N1C(=O)[C@@](C)(CC(=O)NNC(N)=O)CCC1c1ccc(Cl)cc1
InChIInChI=1S/C20H29ClN4O3/c1-4-15(5-2)25-16(13-6-8-14(21)9-7-13)10-11-20(3,18(25)27)12-17(26)23-24-19(22)28/h6-9,15-16H,4-5,10-12H2,1-3H3,(H,23,26)(H3,22,24,28)/t16?,20-/m1/s1
InChIKeyQWZQBMNQFMHFKM-OTOKDRCRSA-N
MW408.93 g/mol
LogP3.29
Rot. Bonds6

About [[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetyl]amino]urea

[[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetyl]amino]urea (PubChem CID 138641654) has the molecular formula C20H29ClN4O3 and a molecular weight of 408.93 g/mol. Its IUPAC name is [[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetyl]amino]urea.

Molecular Properties

Compound Name[[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetyl]amino]urea
PubChem CID138641654
Molecular FormulaC20H29ClN4O3
Molecular Weight408.93 g/mol
Exact Mass408.19
IUPAC Name[[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetyl]amino]urea
SMILESCCC(CC)N1C(=O)[C@@](C)(CC(=O)NNC(N)=O)CCC1c1ccc(Cl)cc1
InChIInChI=1S/C20H29ClN4O3/c1-4-15(5-2)25-16(13-6-8-14(21)9-7-13)10-11-20(3,18(25)27)12-17(26)23-24-19(22)28/h6-9,15-16H,4-5,10-12H2,1-3H3,(H,23,26)(H3,22,24,28)/t16?,20-/m1/s1
InChIKeyQWZQBMNQFMHFKM-OTOKDRCRSA-N
XLogP3.29
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetyl]amino]urea with MolForge

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Related Compounds

2-[6-(4-chlorophenyl)-3-methyl-2-oxo-1-(4-oxohexan-3-yl)piperidin-3-yl]acetic acid
CID 138641755
2-[(3R)-6-(4-chlorophenyl)-1-(1-cyclopropylpropyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 138641775
3-chloro-N-[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]propane-1-sulfonamide
CID 138642370
(3R)-6-(4-chlorophenyl)-3-methyl-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one
CID 145382016
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetohydrazide
CID 67999881
methyl 2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-(2-propan-2-ylsulfanylethyl)piperidin-3-yl]acetate
CID 166691933
(3R)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxypropyl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 138641817
2-[(3R,6S)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfinyl(propan-2-yl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 138642501
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetamide
CID 58573752
(3R)-1-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 130458497
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]-N-hydroxyacetamide
CID 88546752
3-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]propanoylcarbamic acid
CID 129153666

Frequently Asked Questions

What is the IUPAC name of [[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetyl]amino]urea?
The IUPAC name of [[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetyl]amino]urea (CID 138641654) is [[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetyl]amino]urea.
What is the SMILES notation for [[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetyl]amino]urea?
The canonical SMILES for [[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetyl]amino]urea is CCC(CC)N1C(=O)[C@@](C)(CC(=O)NNC(N)=O)CCC1c1ccc(Cl)cc1.
What is the InChIKey of [[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetyl]amino]urea?
The InChIKey is QWZQBMNQFMHFKM-OTOKDRCRSA-N. The full InChI is InChI=1S/C20H29ClN4O3/c1-4-15(5-2)25-16(13-6-8-14(21)9-7-13)10-11-20(3,18(25)27)12-17(26)23-24-19(22)28/h6-9,15-16H,4-5,10-12H2,1-3H3,(H,23,26)(H3,22,24,28)/t16?,20-/m1/s1.
What are the key properties of [[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetyl]amino]urea?
[[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetyl]amino]urea has a molecular weight of 408.93 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetyl]amino]urea is sourced from PubChem (CID 138641654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).