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

C28H31ClN4O3 — CID 11641948

IUPAC3-[(2-chlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccccc2Cl)cc1C
InChIInChI=1S/C28H31ClN4O3/c1-19-9-11-22(17-20(19)2)36-26-12-10-21(27(34)30-13-16-33-14-5-6-15-33)18-25(26)32-28(35)31-24-8-4-3-7-23(24)29/h3-4,7-12,17-18H,5-6,13-16H2,1-2H3,(H,30,34)(H2,31,32,35)
InChIKeyNXLQWOFWVPUYTQ-UHFFFAOYSA-N
MW507.03 g/mol
LogP6.22
Rot. Bonds8

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

3-[(2-chlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 11641948) has the molecular formula C28H31ClN4O3 and a molecular weight of 507.03 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID11641948
Molecular FormulaC28H31ClN4O3
Molecular Weight507.03 g/mol
Exact Mass506.21
IUPAC Name3-[(2-chlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccccc2Cl)cc1C
InChIInChI=1S/C28H31ClN4O3/c1-19-9-11-22(17-20(19)2)36-26-12-10-21(27(34)30-13-16-33-14-5-6-15-33)18-25(26)32-28(35)31-24-8-4-3-7-23(24)29/h3-4,7-12,17-18H,5-6,13-16H2,1-2H3,(H,30,34)(H2,31,32,35)
InChIKeyNXLQWOFWVPUYTQ-UHFFFAOYSA-N
XLogP6.22
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.03
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 3-[(2-chlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 11641948) is 3-[(2-chlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 3-[(2-chlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 3-[(2-chlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide is Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccccc2Cl)cc1C.
What is the InChIKey of 3-[(2-chlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is NXLQWOFWVPUYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O3/c1-19-9-11-22(17-20(19)2)36-26-12-10-21(27(34)30-13-16-33-14-5-6-15-33)18-25(26)32-28(35)31-24-8-4-3-7-23(24)29/h3-4,7-12,17-18H,5-6,13-16H2,1-2H3,(H,30,34)(H2,31,32,35).
What are the key properties of 3-[(2-chlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide?
3-[(2-chlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 507.03 g/mol, XLogP of 6.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 11641948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).