5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide

C28H32N4O4 — CID 1065465

IUPAC5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide
SMILESCOc1ccc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)NCCc3ccccc3)c2)c(OC)c1
InChIInChI=1S/C28H32N4O4/c1-35-22-11-12-24(26(19-22)36-2)31-28(34)30-21-10-13-25(32-16-6-7-17-32)23(18-21)27(33)29-15-14-20-8-4-3-5-9-20/h3-5,8-13,18-19H,6-7,14-17H2,1-2H3,(H,29,33)(H2,30,31,34)
InChIKeyOXSJOZPOAMFSHV-UHFFFAOYSA-N
MW488.59 g/mol
LogP4.92
Rot. Bonds9

About 5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide

5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide (PubChem CID 1065465) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide
PubChem CID1065465
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide
SMILESCOc1ccc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)NCCc3ccccc3)c2)c(OC)c1
InChIInChI=1S/C28H32N4O4/c1-35-22-11-12-24(26(19-22)36-2)31-28(34)30-21-10-13-25(32-16-6-7-17-32)23(18-21)27(33)29-15-14-20-8-4-3-5-9-20/h3-5,8-13,18-19H,6-7,14-17H2,1-2H3,(H,29,33)(H2,30,31,34)
InChIKeyOXSJOZPOAMFSHV-UHFFFAOYSA-N
XLogP4.92
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 1067260
5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065631
N-benzyl-5-[(2-methoxyphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1066972
5-[(2-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide
CID 1065484
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 42756318
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)-N-(2-phenylethyl)benzamide
CID 42660840
5-(naphthalen-1-ylcarbamoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 42661823
5-[(2,4-dimethoxyphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide
CID 42752990
N-benzyl-5-[(3-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1054769
5-[(3-ethylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 1067045
5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 42661834
5-(cyclohexylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide
CID 4588005

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide (CID 1065465) is 5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide is COc1ccc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)NCCc3ccccc3)c2)c(OC)c1.
What is the InChIKey of 5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is OXSJOZPOAMFSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-35-22-11-12-24(26(19-22)36-2)31-28(34)30-21-10-13-25(32-16-6-7-17-32)23(18-21)27(33)29-15-14-20-8-4-3-5-9-20/h3-5,8-13,18-19H,6-7,14-17H2,1-2H3,(H,29,33)(H2,30,31,34).
What are the key properties of 5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide?
5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 488.59 g/mol, XLogP of 4.92, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 1065465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).