N-benzyl-4-[3-(2-morpholin-4-ylethoxy)-N-(phenylcarbamoyl)anilino]-N-(2-phenylethyl)butanamide

C38H44N4O4 — CID 10304543

IUPACN-benzyl-4-[3-(2-morpholin-4-ylethoxy)-N-(phenylcarbamoyl)anilino]-N-(2-phenylethyl)butanamide
SMILESO=C(CCCN(C(=O)Nc1ccccc1)c1cccc(OCCN2CCOCC2)c1)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C38H44N4O4/c43-37(41(31-33-14-6-2-7-15-33)23-21-32-12-4-1-5-13-32)20-11-22-42(38(44)39-34-16-8-3-9-17-34)35-18-10-19-36(30-35)46-29-26-40-24-27-45-28-25-40/h1-10,12-19,30H,11,20-29,31H2,(H,39,44)
InChIKeySHXCBIPVNTYULK-UHFFFAOYSA-N
MW620.79 g/mol
LogP6.49
Rot. Bonds15

About N-benzyl-4-[3-(2-morpholin-4-ylethoxy)-N-(phenylcarbamoyl)anilino]-N-(2-phenylethyl)butanamide

N-benzyl-4-[3-(2-morpholin-4-ylethoxy)-N-(phenylcarbamoyl)anilino]-N-(2-phenylethyl)butanamide (PubChem CID 10304543) has the molecular formula C38H44N4O4 and a molecular weight of 620.79 g/mol. Its IUPAC name is N-benzyl-4-[3-(2-morpholin-4-ylethoxy)-N-(phenylcarbamoyl)anilino]-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound NameN-benzyl-4-[3-(2-morpholin-4-ylethoxy)-N-(phenylcarbamoyl)anilino]-N-(2-phenylethyl)butanamide
PubChem CID10304543
Molecular FormulaC38H44N4O4
Molecular Weight620.79 g/mol
Exact Mass620.34
IUPAC NameN-benzyl-4-[3-(2-morpholin-4-ylethoxy)-N-(phenylcarbamoyl)anilino]-N-(2-phenylethyl)butanamide
SMILESO=C(CCCN(C(=O)Nc1ccccc1)c1cccc(OCCN2CCOCC2)c1)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C38H44N4O4/c43-37(41(31-33-14-6-2-7-15-33)23-21-32-12-4-1-5-13-32)20-11-22-42(38(44)39-34-16-8-3-9-17-34)35-18-10-19-36(30-35)46-29-26-40-24-27-45-28-25-40/h1-10,12-19,30H,11,20-29,31H2,(H,39,44)
InChIKeySHXCBIPVNTYULK-UHFFFAOYSA-N
XLogP6.49
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.79
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-morpholin-4-ylethyl)-N-[(3-phenoxyphenyl)methyl]pentanamide
CID 42697864
1-(3-morpholin-4-ylpropyl)-3-phenyl-1-[(4-phenylmethoxyphenyl)methyl]urea
CID 42701155
3-(3-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(3-phenylmethoxyphenyl)methyl]urea
CID 42705031
N-(3-morpholin-4-ylpropyl)-N-[(3-phenoxyphenyl)methyl]butanamide
CID 42701309
(2S)-2-[ethyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-N-[3-(2-morpholin-4-ylethoxy)phenyl]-3-phenylpropanamide
CID 59033857
N-benzyl-2-[(3-methoxyphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060019
3-(4-bromophenyl)-1-(2-morpholin-4-ylethyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42697897
ethyl 4-[[3-morpholin-4-ylpropyl-[(3-phenylmethoxyphenyl)methyl]carbamoyl]amino]benzoate
CID 42705029
N,N,N'-trimethyl-N'-[3-(2-morpholin-4-ylethoxy)phenyl]butanediamide
CID 23557227
N-benzyl-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl(phenylcarbamoyl)amino]acetamide
CID 42773151
3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42701222
1-benzyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea
CID 47079982

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[3-(2-morpholin-4-ylethoxy)-N-(phenylcarbamoyl)anilino]-N-(2-phenylethyl)butanamide?
The IUPAC name of N-benzyl-4-[3-(2-morpholin-4-ylethoxy)-N-(phenylcarbamoyl)anilino]-N-(2-phenylethyl)butanamide (CID 10304543) is N-benzyl-4-[3-(2-morpholin-4-ylethoxy)-N-(phenylcarbamoyl)anilino]-N-(2-phenylethyl)butanamide.
What is the SMILES notation for N-benzyl-4-[3-(2-morpholin-4-ylethoxy)-N-(phenylcarbamoyl)anilino]-N-(2-phenylethyl)butanamide?
The canonical SMILES for N-benzyl-4-[3-(2-morpholin-4-ylethoxy)-N-(phenylcarbamoyl)anilino]-N-(2-phenylethyl)butanamide is O=C(CCCN(C(=O)Nc1ccccc1)c1cccc(OCCN2CCOCC2)c1)N(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-4-[3-(2-morpholin-4-ylethoxy)-N-(phenylcarbamoyl)anilino]-N-(2-phenylethyl)butanamide?
The InChIKey is SHXCBIPVNTYULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O4/c43-37(41(31-33-14-6-2-7-15-33)23-21-32-12-4-1-5-13-32)20-11-22-42(38(44)39-34-16-8-3-9-17-34)35-18-10-19-36(30-35)46-29-26-40-24-27-45-28-25-40/h1-10,12-19,30H,11,20-29,31H2,(H,39,44).
What are the key properties of N-benzyl-4-[3-(2-morpholin-4-ylethoxy)-N-(phenylcarbamoyl)anilino]-N-(2-phenylethyl)butanamide?
N-benzyl-4-[3-(2-morpholin-4-ylethoxy)-N-(phenylcarbamoyl)anilino]-N-(2-phenylethyl)butanamide has a molecular weight of 620.79 g/mol, XLogP of 6.49, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[3-(2-morpholin-4-ylethoxy)-N-(phenylcarbamoyl)anilino]-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 10304543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).