N-benzyl-5-[(3-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide

C26H28N4O3 — CID 1054769

IUPACN-benzyl-5-[(3-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
SMILESCOc1cccc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)NCc3ccccc3)c2)c1
InChIInChI=1S/C26H28N4O3/c1-33-22-11-7-10-20(16-22)28-26(32)29-21-12-13-24(30-14-5-6-15-30)23(17-21)25(31)27-18-19-8-3-2-4-9-19/h2-4,7-13,16-17H,5-6,14-15,18H2,1H3,(H,27,31)(H2,28,29,32)
InChIKeyGBZUEYTYGBXKBO-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.87
Rot. Bonds7

About N-benzyl-5-[(3-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide

N-benzyl-5-[(3-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide (PubChem CID 1054769) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-benzyl-5-[(3-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-benzyl-5-[(3-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
PubChem CID1054769
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC NameN-benzyl-5-[(3-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
SMILESCOc1cccc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)NCc3ccccc3)c2)c1
InChIInChI=1S/C26H28N4O3/c1-33-22-11-7-10-20(16-22)28-26(32)29-21-12-13-24(30-14-5-6-15-30)23(17-21)25(31)27-18-19-8-3-2-4-9-19/h2-4,7-13,16-17H,5-6,14-15,18H2,1H3,(H,27,31)(H2,28,29,32)
InChIKeyGBZUEYTYGBXKBO-UHFFFAOYSA-N
XLogP4.87
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-5-[(2-methoxyphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1066972
N-benzyl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1054766
2-(4-benzylpiperidin-1-yl)-5-[(3-methoxyphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 42663026
5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065631
5-[(3-methoxyphenyl)carbamoylamino]-N-(2-morpholin-4-ylethyl)-2-pyrrolidin-1-ylbenzamide
CID 1064254
5-[(3-methoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 3504916
N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)benzamide
CID 42660161
N-benzyl-5-[(2,3-dichlorophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 42661807
N-benzyl-5-[(2,4-dimethoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 1064743
5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide
CID 1065465
N-benzyl-5-(2-methylpropanoylamino)-2-piperidin-1-ylbenzamide
CID 1065967
N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide
CID 1063571

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(3-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-benzyl-5-[(3-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide (CID 1054769) is N-benzyl-5-[(3-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-benzyl-5-[(3-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-benzyl-5-[(3-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide is COc1cccc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)NCc3ccccc3)c2)c1.
What is the InChIKey of N-benzyl-5-[(3-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
The InChIKey is GBZUEYTYGBXKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-33-22-11-7-10-20(16-22)28-26(32)29-21-12-13-24(30-14-5-6-15-30)23(17-21)25(31)27-18-19-8-3-2-4-9-19/h2-4,7-13,16-17H,5-6,14-15,18H2,1H3,(H,27,31)(H2,28,29,32).
What are the key properties of N-benzyl-5-[(3-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
N-benzyl-5-[(3-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide has a molecular weight of 444.54 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(3-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 1054769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).