3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide

C26H29N5O3 — CID 59190802

IUPAC3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide
SMILESCN(C)CCc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C(N)=O)cc3)c2)cc1
InChIInChI=1S/C26H29N5O3/c1-31(2)15-14-18-6-10-22(11-7-18)29-25(33)21-5-3-4-19(16-21)17-28-26(34)30-23-12-8-20(9-13-23)24(27)32/h3-13,16H,14-15,17H2,1-2H3,(H2,27,32)(H,29,33)(H2,28,30,34)
InChIKeyRTHXWWKPAMBQIJ-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.46
Rot. Bonds9

About 3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide

3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide (PubChem CID 59190802) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide.

Molecular Properties

Compound Name3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide
PubChem CID59190802
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide
SMILESCN(C)CCc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C(N)=O)cc3)c2)cc1
InChIInChI=1S/C26H29N5O3/c1-31(2)15-14-18-6-10-22(11-7-18)29-25(33)21-5-3-4-19(16-21)17-28-26(34)30-23-12-8-20(9-13-23)24(27)32/h3-13,16H,14-15,17H2,1-2H3,(H2,27,32)(H,29,33)(H2,28,30,34)
InChIKeyRTHXWWKPAMBQIJ-UHFFFAOYSA-N
XLogP3.46
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide
CID 59190831
3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide;molecular hydrogen
CID 143722601
3-(benzylcarbamoylamino)-N-(4-propylphenyl)benzamide
CID 20667039
4-[(phenylcarbamoylamino)methyl]benzamide
CID 47118035
3-[[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]methyl]benzamide
CID 55830520
3,4-dichloro-N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]benzamide
CID 25054825
3-[[3-(dimethylamino)propylamino]methyl]benzamide
CID 28583702
[4-[2-(dimethylamino)ethyl]phenyl]urea
CID 150231962
3-[[3-(4-ethylphenyl)propanoylamino]methyl]-N-phenylbenzamide
CID 46466164
tert-butyl N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate
CID 44817757
4-(2-phenylethylcarbamoylamino)benzamide
CID 108888099
N-[2-(dimethylamino)ethyl]-3-[[(4-ethylphenyl)methylcarbamoylamino]methyl]benzamide
CID 119041522

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide?
The IUPAC name of 3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide (CID 59190802) is 3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide.
What is the SMILES notation for 3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide?
The canonical SMILES for 3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide is CN(C)CCc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C(N)=O)cc3)c2)cc1.
What is the InChIKey of 3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide?
The InChIKey is RTHXWWKPAMBQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-31(2)15-14-18-6-10-22(11-7-18)29-25(33)21-5-3-4-19(16-21)17-28-26(34)30-23-12-8-20(9-13-23)24(27)32/h3-13,16H,14-15,17H2,1-2H3,(H2,27,32)(H,29,33)(H2,28,30,34).
What are the key properties of 3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide?
3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide has a molecular weight of 459.55 g/mol, XLogP of 3.46, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide is sourced from PubChem (CID 59190802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).