3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide

C24H29ClN4O4 — CID 54830953

IUPAC3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NCC(=O)Nc2cccc(C(=O)NCC3CCCO3)c2)c1
InChIInChI=1S/C24H29ClN4O4/c1-2-5-22(30)28-18-9-10-20(25)21(13-18)26-15-23(31)29-17-7-3-6-16(12-17)24(32)27-14-19-8-4-11-33-19/h3,6-7,9-10,12-13,19,26H,2,4-5,8,11,14-15H2,1H3,(H,27,32)(H,28,30)(H,29,31)
InChIKeyMKNSFRWZYXIZOZ-UHFFFAOYSA-N
MW472.97 g/mol
LogP4.04
Rot. Bonds10

About 3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide

3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 54830953) has the molecular formula C24H29ClN4O4 and a molecular weight of 472.97 g/mol. Its IUPAC name is 3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID54830953
Molecular FormulaC24H29ClN4O4
Molecular Weight472.97 g/mol
Exact Mass472.19
IUPAC Name3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NCC(=O)Nc2cccc(C(=O)NCC3CCCO3)c2)c1
InChIInChI=1S/C24H29ClN4O4/c1-2-5-22(30)28-18-9-10-20(25)21(13-18)26-15-23(31)29-17-7-3-6-16(12-17)24(32)27-14-19-8-4-11-33-19/h3,6-7,9-10,12-13,19,26H,2,4-5,8,11,14-15H2,1H3,(H,27,32)(H,28,30)(H,29,31)
InChIKeyMKNSFRWZYXIZOZ-UHFFFAOYSA-N
XLogP4.04
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54836981
3-[[2-oxo-2-[4-(oxolan-2-ylmethylcarbamoyl)anilino]ethyl]amino]-N-propylbenzamide
CID 54838784
3-[[2-(2-methoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54817562
3-[[2-(methylamino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54820604
3-[[2-oxo-2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54842684
3-[[2-(2,3-dichloroanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54837036
3-[[2-(4-methoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54812361
3-[[2-(2,5-dimethoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54813901
2-[[2-oxo-2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54812102
N-[4-chloro-3-[[2-[2-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]butanamide
CID 54829442
3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N,N-dimethylbenzamide
CID 54831270
3-methyl-N-[4-[[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide
CID 54837105

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide (CID 54830953) is 3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide is CCCC(=O)Nc1ccc(Cl)c(NCC(=O)Nc2cccc(C(=O)NCC3CCCO3)c2)c1.
What is the InChIKey of 3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is MKNSFRWZYXIZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O4/c1-2-5-22(30)28-18-9-10-20(25)21(13-18)26-15-23(31)29-17-7-3-6-16(12-17)24(32)27-14-19-8-4-11-33-19/h3,6-7,9-10,12-13,19,26H,2,4-5,8,11,14-15H2,1H3,(H,27,32)(H,28,30)(H,29,31).
What are the key properties of 3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 472.97 g/mol, XLogP of 4.04, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 54830953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).