5-[(2,6-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide

C25H34N4O3 — CID 3883990

IUPAC5-[(2,6-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide
SMILESCCOCCCNC(=O)c1cc(NC(=O)Nc2c(C)cccc2C)ccc1N1CCCC1
InChIInChI=1S/C25H34N4O3/c1-4-32-16-8-13-26-24(30)21-17-20(11-12-22(21)29-14-5-6-15-29)27-25(31)28-23-18(2)9-7-10-19(23)3/h7,9-12,17H,4-6,8,13-16H2,1-3H3,(H,26,30)(H2,27,28,31)
InChIKeyHBNDHEMDPDEQSI-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.70
Rot. Bonds9

About 5-[(2,6-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide

5-[(2,6-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide (PubChem CID 3883990) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 5-[(2,6-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[(2,6-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide
PubChem CID3883990
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name5-[(2,6-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide
SMILESCCOCCCNC(=O)c1cc(NC(=O)Nc2c(C)cccc2C)ccc1N1CCCC1
InChIInChI=1S/C25H34N4O3/c1-4-32-16-8-13-26-24(30)21-17-20(11-12-22(21)29-14-5-6-15-29)27-25(31)28-23-18(2)9-7-10-19(23)3/h7,9-12,17H,4-6,8,13-16H2,1-3H3,(H,26,30)(H2,27,28,31)
InChIKeyHBNDHEMDPDEQSI-UHFFFAOYSA-N
XLogP4.70
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(3,4-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide
CID 3268817
5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-piperidin-1-ylbenzamide
CID 3895731
N-(3-ethoxypropyl)-2-piperidin-1-yl-5-[(4-propan-2-ylphenyl)carbamoylamino]benzamide
CID 3992320
N-(3-ethoxypropyl)-5-[(2-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 3883995
5-(dimethylcarbamoylamino)-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide
CID 42756162
N-(3-ethoxypropyl)-5-[(2-methoxyacetyl)amino]-2-piperidin-1-ylbenzamide
CID 3313832
N-(3-ethoxypropyl)-5-[(3-methoxybenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 3573870
N-(3-ethoxypropyl)-5-(nonanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 5037032
5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide
CID 3579642
N-(3-ethoxypropyl)-5-[(4-ethylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 3291960
5-[(4-chlorobenzoyl)amino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide
CID 42756154
5-[(3,5-dichlorobenzoyl)amino]-N-(3-ethoxypropyl)-2-piperidin-1-ylbenzamide
CID 42660675

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-[(2,6-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide (CID 3883990) is 5-[(2,6-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-[(2,6-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-[(2,6-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide is CCOCCCNC(=O)c1cc(NC(=O)Nc2c(C)cccc2C)ccc1N1CCCC1.
What is the InChIKey of 5-[(2,6-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is HBNDHEMDPDEQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-4-32-16-8-13-26-24(30)21-17-20(11-12-22(21)29-14-5-6-15-29)27-25(31)28-23-18(2)9-7-10-19(23)3/h7,9-12,17H,4-6,8,13-16H2,1-3H3,(H,26,30)(H2,27,28,31).
What are the key properties of 5-[(2,6-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide?
5-[(2,6-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 438.57 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 3883990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).