4-(3,4-dimethylphenoxy)-3-[(4-phenylphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide

C34H36N4O3 — CID 11678370

IUPAC4-(3,4-dimethylphenoxy)-3-[(4-phenylphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccc(-c3ccccc3)cc2)cc1C
InChIInChI=1S/C34H36N4O3/c1-24-10-16-30(22-25(24)2)41-32-17-13-28(33(39)35-18-21-38-19-6-7-20-38)23-31(32)37-34(40)36-29-14-11-27(12-15-29)26-8-4-3-5-9-26/h3-5,8-17,22-23H,6-7,18-21H2,1-2H3,(H,35,39)(H2,36,37,40)
InChIKeyNOHYKQAGOKRKCR-UHFFFAOYSA-N
MW548.69 g/mol
LogP7.23
Rot. Bonds9

About 4-(3,4-dimethylphenoxy)-3-[(4-phenylphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide

4-(3,4-dimethylphenoxy)-3-[(4-phenylphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 11678370) has the molecular formula C34H36N4O3 and a molecular weight of 548.69 g/mol. Its IUPAC name is 4-(3,4-dimethylphenoxy)-3-[(4-phenylphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenoxy)-3-[(4-phenylphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID11678370
Molecular FormulaC34H36N4O3
Molecular Weight548.69 g/mol
Exact Mass548.28
IUPAC Name4-(3,4-dimethylphenoxy)-3-[(4-phenylphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccc(-c3ccccc3)cc2)cc1C
InChIInChI=1S/C34H36N4O3/c1-24-10-16-30(22-25(24)2)41-32-17-13-28(33(39)35-18-21-38-19-6-7-20-38)23-31(32)37-34(40)36-29-14-11-27(12-15-29)26-8-4-3-5-9-26/h3-5,8-17,22-23H,6-7,18-21H2,1-2H3,(H,35,39)(H2,36,37,40)
InChIKeyNOHYKQAGOKRKCR-UHFFFAOYSA-N
XLogP7.23
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,4-dichlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 11533966
3-[(3-fluorophenyl)carbamoylamino]-4-(4-methylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 11677277
4-[5-[(4-methoxyphenyl)carbamoylamino]-2-methylphenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 44526868
4-methyl-3-(phenylcarbamoylamino)-N-(2-piperazin-1-ylethyl)benzamide
CID 119448778
3,4-dimethyl-N-(2-piperidin-1-ylethyl)benzamide
CID 25237097
3-benzamido-4-methyl-N-(2-piperidin-1-ylethyl)benzamide
CID 55723788
N-(2-aminoethyl)-4-(3,4-dimethylphenoxy)-3-(3-phenylpropanoylamino)benzamide
CID 11654904
3,4-dimethoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 25237103
3-hydroxy-4-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 79725500
3,4-dimethyl-N-[2-oxo-2-(4-phenylanilino)ethyl]benzamide
CID 9414724
3-[(4-decoxybenzoyl)amino]-4-methoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 54418629
3-[(3,4-dimethylphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 46348834

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenoxy)-3-[(4-phenylphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-(3,4-dimethylphenoxy)-3-[(4-phenylphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 11678370) is 4-(3,4-dimethylphenoxy)-3-[(4-phenylphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-(3,4-dimethylphenoxy)-3-[(4-phenylphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-(3,4-dimethylphenoxy)-3-[(4-phenylphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide is Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccc(-c3ccccc3)cc2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenoxy)-3-[(4-phenylphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is NOHYKQAGOKRKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O3/c1-24-10-16-30(22-25(24)2)41-32-17-13-28(33(39)35-18-21-38-19-6-7-20-38)23-31(32)37-34(40)36-29-14-11-27(12-15-29)26-8-4-3-5-9-26/h3-5,8-17,22-23H,6-7,18-21H2,1-2H3,(H,35,39)(H2,36,37,40).
What are the key properties of 4-(3,4-dimethylphenoxy)-3-[(4-phenylphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-(3,4-dimethylphenoxy)-3-[(4-phenylphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 548.69 g/mol, XLogP of 7.23, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenoxy)-3-[(4-phenylphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 11678370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).