5-[(3,4-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide

C23H30N4O3 — CID 4242222

IUPAC5-[(3,4-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide
SMILESCOCCNC(=O)c1cc(NC(=O)Nc2ccc(C)c(C)c2)ccc1N1CCCC1
InChIInChI=1S/C23H30N4O3/c1-16-6-7-18(14-17(16)2)25-23(29)26-19-8-9-21(27-11-4-5-12-27)20(15-19)22(28)24-10-13-30-3/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,24,28)(H2,25,26,29)
InChIKeySNLJKDGKRRMWMV-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.92
Rot. Bonds7

About 5-[(3,4-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide

5-[(3,4-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide (PubChem CID 4242222) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 5-[(3,4-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[(3,4-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide
PubChem CID4242222
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name5-[(3,4-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide
SMILESCOCCNC(=O)c1cc(NC(=O)Nc2ccc(C)c(C)c2)ccc1N1CCCC1
InChIInChI=1S/C23H30N4O3/c1-16-6-7-18(14-17(16)2)25-23(29)26-19-8-9-21(27-11-4-5-12-27)20(15-19)22(28)24-10-13-30-3/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,24,28)(H2,25,26,29)
InChIKeySNLJKDGKRRMWMV-UHFFFAOYSA-N
XLogP3.92
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.92
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

N-(2-methoxyethyl)-5-[(4-methylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 42756347
N-(2-methoxyethyl)-5-[(4-methylphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 3588490
5-[(3,4-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide
CID 3268817
5-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(2-methoxyethyl)-2-piperidin-1-ylbenzamide
CID 4672722
N-(2-methoxyethyl)-5-[(4-propan-2-ylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 42756351
ethyl 4-[[3-(2-methoxyethylcarbamoyl)-4-piperidin-1-ylphenyl]carbamoylamino]benzoate
CID 4551645
5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide
CID 3953573
5-[(4-chlorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 4012992
5-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(3-methoxypropyl)-2-pyrrolidin-1-ylbenzamide
CID 42661960
5-acetamido-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 3470167
5-[(4-bromobenzoyl)amino]-N-(2-methoxyethyl)-2-piperidin-1-ylbenzamide
CID 3349119
5-[(4-ethylbenzoyl)amino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide
CID 5135806

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-[(3,4-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide (CID 4242222) is 5-[(3,4-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-[(3,4-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-[(3,4-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide is COCCNC(=O)c1cc(NC(=O)Nc2ccc(C)c(C)c2)ccc1N1CCCC1.
What is the InChIKey of 5-[(3,4-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is SNLJKDGKRRMWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-16-6-7-18(14-17(16)2)25-23(29)26-19-8-9-21(27-11-4-5-12-27)20(15-19)22(28)24-10-13-30-3/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,24,28)(H2,25,26,29).
What are the key properties of 5-[(3,4-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide?
5-[(3,4-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 410.52 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 4242222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).