N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]benzamide

C24H31N3O3 — CID 124772254

IUPACN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]benzamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc(CNc2c(N3CCCC3)c(=O)c2=O)cc1
InChIInChI=1S/C24H31N3O3/c1-15-6-5-7-19(16(15)2)26-24(30)18-10-8-17(9-11-18)14-25-20-21(23(29)22(20)28)27-12-3-4-13-27/h8-11,15-16,19,25H,3-7,12-14H2,1-2H3,(H,26,30)/t15-,16+,19-/m1/s1
InChIKeySEELQJUJVVLPBN-JTDSTZFVSA-N
MW409.53 g/mol
LogP3.05
Rot. Bonds6

About N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]benzamide

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]benzamide (PubChem CID 124772254) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]benzamide
PubChem CID124772254
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]benzamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc(CNc2c(N3CCCC3)c(=O)c2=O)cc1
InChIInChI=1S/C24H31N3O3/c1-15-6-5-7-19(16(15)2)26-24(30)18-10-8-17(9-11-18)14-25-20-21(23(29)22(20)28)27-12-3-4-13-27/h8-11,15-16,19,25H,3-7,12-14H2,1-2H3,(H,26,30)/t15-,16+,19-/m1/s1
InChIKeySEELQJUJVVLPBN-JTDSTZFVSA-N
XLogP3.05
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]benzamide
CID 20888642
4-acetyl-N-(2,3-dimethylcyclohexyl)benzamide
CID 126843777
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
CID 98467376
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-iodobenzamide
CID 11919878
4-amino-N-(2,3-dimethylcyclohexyl)benzamide;hydrochloride
CID 119676181
N-(2,3-dimethylcyclohexyl)-4-nitrobenzamide
CID 3684866
N-[[4-[(2,3-dimethylcyclohexyl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 23769204
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-methoxybenzamide
CID 51665263
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 11919996
N-(2,3-dimethylcyclohexyl)-4-[(E)-4,4-dimethylpent-2-en-2-yl]benzamide
CID 59811280
N-(2,3-dimethylcyclohexyl)-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20919998
4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(4-methylcyclohexyl)benzamide
CID 15945491

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]benzamide?
The IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]benzamide (CID 124772254) is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]benzamide.
What is the SMILES notation for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]benzamide?
The canonical SMILES for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]benzamide is C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc(CNc2c(N3CCCC3)c(=O)c2=O)cc1.
What is the InChIKey of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]benzamide?
The InChIKey is SEELQJUJVVLPBN-JTDSTZFVSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-15-6-5-7-19(16(15)2)26-24(30)18-10-8-17(9-11-18)14-25-20-21(23(29)22(20)28)27-12-3-4-13-27/h8-11,15-16,19,25H,3-7,12-14H2,1-2H3,(H,26,30)/t15-,16+,19-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]benzamide?
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]benzamide has a molecular weight of 409.53 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]benzamide is sourced from PubChem (CID 124772254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).