2-[[4-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-4-oxobutanoyl]amino]propanoic acid

C22H32ClN3O4 — CID 68903855

IUPAC2-[[4-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-4-oxobutanoyl]amino]propanoic acid
SMILESCC(NC(=O)CCC(=O)NC1CCC(Cc2ccc(Cl)cc2)(N(C)C)CC1)C(=O)O
InChIInChI=1S/C22H32ClN3O4/c1-15(21(29)30)24-19(27)8-9-20(28)25-18-10-12-22(13-11-18,26(2)3)14-16-4-6-17(23)7-5-16/h4-7,15,18H,8-14H2,1-3H3,(H,24,27)(H,25,28)(H,29,30)
InChIKeyLOBCLXWWDJMPII-UHFFFAOYSA-N
MW437.97 g/mol
LogP2.61
Rot. Bonds9

About 2-[[4-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-4-oxobutanoyl]amino]propanoic acid

2-[[4-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 68903855) has the molecular formula C22H32ClN3O4 and a molecular weight of 437.97 g/mol. Its IUPAC name is 2-[[4-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-4-oxobutanoyl]amino]propanoic acid
PubChem CID68903855
Molecular FormulaC22H32ClN3O4
Molecular Weight437.97 g/mol
Exact Mass437.21
IUPAC Name2-[[4-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-4-oxobutanoyl]amino]propanoic acid
SMILESCC(NC(=O)CCC(=O)NC1CCC(Cc2ccc(Cl)cc2)(N(C)C)CC1)C(=O)O
InChIInChI=1S/C22H32ClN3O4/c1-15(21(29)30)24-19(27)8-9-20(28)25-18-10-12-22(13-11-18,26(2)3)14-16-4-6-17(23)7-5-16/h4-7,15,18H,8-14H2,1-3H3,(H,24,27)(H,25,28)(H,29,30)
InChIKeyLOBCLXWWDJMPII-UHFFFAOYSA-N
XLogP2.61
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-4-oxobutanoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of 2-[[4-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-4-oxobutanoyl]amino]propanoic acid (CID 68903855) is 2-[[4-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[4-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-4-oxobutanoyl]amino]propanoic acid is CC(NC(=O)CCC(=O)NC1CCC(Cc2ccc(Cl)cc2)(N(C)C)CC1)C(=O)O.
What is the InChIKey of 2-[[4-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is LOBCLXWWDJMPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN3O4/c1-15(21(29)30)24-19(27)8-9-20(28)25-18-10-12-22(13-11-18,26(2)3)14-16-4-6-17(23)7-5-16/h4-7,15,18H,8-14H2,1-3H3,(H,24,27)(H,25,28)(H,29,30).
What are the key properties of 2-[[4-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-4-oxobutanoyl]amino]propanoic acid?
2-[[4-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 437.97 g/mol, XLogP of 2.61, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 68903855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).