1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea

C23H34ClN5O3 — CID 58857998

IUPAC1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea
SMILESCN1CCN(C2CCN(C(=O)[C@H](NC(=O)Nc3ccc(Cl)cc3)C(C)(C)C)CC2)C(=O)C1
InChIInChI=1S/C23H34ClN5O3/c1-23(2,3)20(26-22(32)25-17-7-5-16(24)6-8-17)21(31)28-11-9-18(10-12-28)29-14-13-27(4)15-19(29)30/h5-8,18,20H,9-15H2,1-4H3,(H2,25,26,32)/t20-/m0/s1
InChIKeyDAHNXMJEZJJDPT-FQEVSTJZSA-N
MW464.01 g/mol
LogP2.64
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea

1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea (PubChem CID 58857998) has the molecular formula C23H34ClN5O3 and a molecular weight of 464.01 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea
PubChem CID58857998
Molecular FormulaC23H34ClN5O3
Molecular Weight464.01 g/mol
Exact Mass463.24
IUPAC Name1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea
SMILESCN1CCN(C2CCN(C(=O)[C@H](NC(=O)Nc3ccc(Cl)cc3)C(C)(C)C)CC2)C(=O)C1
InChIInChI=1S/C23H34ClN5O3/c1-23(2,3)20(26-22(32)25-17-7-5-16(24)6-8-17)21(31)28-11-9-18(10-12-28)29-14-13-27(4)15-19(29)30/h5-8,18,20H,9-15H2,1-4H3,(H2,25,26,32)/t20-/m0/s1
InChIKeyDAHNXMJEZJJDPT-FQEVSTJZSA-N
XLogP2.64
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea
CID 58857994
1-(4-chlorophenyl)-3-[(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfinyl-1-oxobutan-2-yl]urea
CID 58858026
1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]urea
CID 58858008
[(2R)-3,3-dimethyl-1-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]-1-oxo-5-phenylpentan-2-yl]carbamic acid
CID 68646784
1-(4-chlorophenyl)-3-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea
CID 68647005
1-(4-chlorophenyl)-3-[1-(2-methylphenyl)-2-oxo-2-[4-(3-oxomorpholin-4-yl)piperidin-1-yl]ethyl]urea
CID 58674798
1-(4-chlorophenyl)-3-[(1R)-1-(4-hydroxyphenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]urea;bis(2,2,2-trifluoroacetic acid)
CID 11262613
1-(4-chlorophenyl)-3-[2-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]urea
CID 68647446
1-(4-chlorophenyl)-3-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]urea
CID 110285689
[3-[[1-[2-[(4-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]methyl]-4-prop-2-enyl-1,3-thiazol-2-ylidene]carbamic acid
CID 68647212
1-(4-chlorophenyl)-3-[(1R)-2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]urea;1-(4-chlorophenyl)-3-[(1S)-2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]urea
CID 159427910
1-[4-(iodomethyl)phenyl]-3-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea
CID 89363858

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea (CID 58857998) is 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea is CN1CCN(C2CCN(C(=O)[C@H](NC(=O)Nc3ccc(Cl)cc3)C(C)(C)C)CC2)C(=O)C1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea?
The InChIKey is DAHNXMJEZJJDPT-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H34ClN5O3/c1-23(2,3)20(26-22(32)25-17-7-5-16(24)6-8-17)21(31)28-11-9-18(10-12-28)29-14-13-27(4)15-19(29)30/h5-8,18,20H,9-15H2,1-4H3,(H2,25,26,32)/t20-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea?
1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea has a molecular weight of 464.01 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea is sourced from PubChem (CID 58857998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).