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

C28H30Cl2N4O3 — CID 11533966

IUPAC3-[(2,4-dichlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccc(Cl)cc2Cl)cc1C
InChIInChI=1S/C28H30Cl2N4O3/c1-18-5-8-22(15-19(18)2)37-26-10-6-20(27(35)31-11-14-34-12-3-4-13-34)16-25(26)33-28(36)32-24-9-7-21(29)17-23(24)30/h5-10,15-17H,3-4,11-14H2,1-2H3,(H,31,35)(H2,32,33,36)
InChIKeyNQXJNYCPEWXWFF-UHFFFAOYSA-N
MW541.48 g/mol
LogP6.87
Rot. Bonds8

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

3-[(2,4-dichlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 11533966) has the molecular formula C28H30Cl2N4O3 and a molecular weight of 541.48 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID11533966
Molecular FormulaC28H30Cl2N4O3
Molecular Weight541.48 g/mol
Exact Mass540.17
IUPAC Name3-[(2,4-dichlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccc(Cl)cc2Cl)cc1C
InChIInChI=1S/C28H30Cl2N4O3/c1-18-5-8-22(15-19(18)2)37-26-10-6-20(27(35)31-11-14-34-12-3-4-13-34)16-25(26)33-28(36)32-24-9-7-21(29)17-23(24)30/h5-10,15-17H,3-4,11-14H2,1-2H3,(H,31,35)(H2,32,33,36)
InChIKeyNQXJNYCPEWXWFF-UHFFFAOYSA-N
XLogP6.87
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.48
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dimethylphenoxy)-3-[(4-phenylphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 11678370
3-[(3-fluorophenyl)carbamoylamino]-4-(4-methylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 11677277
3,4-dimethyl-N-(2-piperidin-1-ylethyl)benzamide
CID 25237097
1-(5-chloro-2-methoxyphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 2225448
4-(3-chlorophenoxy)-3-(methylaminomethyl)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 24946496
3,4-dimethoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 25237103
4-hydrazinyl-3-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 63212242
3-hydroxy-4-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 79725500
4-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenoxy]-3-methyl-N-(2-piperidin-1-ylethyl)benzamide
CID 57393496
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-piperidin-1-ylethyl)quinoline-6-carboxamide
CID 58931180
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-(3-piperidin-1-ylpropyl)benzamide
CID 11213445
3-[(4-decoxybenzoyl)amino]-4-methoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 54418629

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 3-[(2,4-dichlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 11533966) is 3-[(2,4-dichlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 3-[(2,4-dichlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide is Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccc(Cl)cc2Cl)cc1C.
What is the InChIKey of 3-[(2,4-dichlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is NQXJNYCPEWXWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N4O3/c1-18-5-8-22(15-19(18)2)37-26-10-6-20(27(35)31-11-14-34-12-3-4-13-34)16-25(26)33-28(36)32-24-9-7-21(29)17-23(24)30/h5-10,15-17H,3-4,11-14H2,1-2H3,(H,31,35)(H2,32,33,36).
What are the key properties of 3-[(2,4-dichlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide?
3-[(2,4-dichlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 541.48 g/mol, XLogP of 6.87, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 11533966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).