2-[4-[2-[2-aminoethyl-(1-ethylcyclopentyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-chloro-N-(2-hydroxyethyl)-N-(2-phenylpropan-2-yl)benzamide

C38H50ClN3O4 — CID 10372051

IUPAC2-[4-[2-[2-aminoethyl-(1-ethylcyclopentyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-chloro-N-(2-hydroxyethyl)-N-(2-phenylpropan-2-yl)benzamide
SMILESCCC1(N(CCN)C(=O)c2ccccc2CCC(O)Cc2ccc(Cl)cc2C(=O)N(CCO)C(C)(C)c2ccccc2)CCCC1
InChIInChI=1S/C38H50ClN3O4/c1-4-38(20-10-11-21-38)42(23-22-40)35(45)33-15-9-8-12-28(33)17-19-32(44)26-29-16-18-31(39)27-34(29)36(46)41(24-25-43)37(2,3)30-13-6-5-7-14-30/h5-9,12-16,18,27,32,43-44H,4,10-11,17,19-26,40H2,1-3H3
InChIKeyRPVQHGYXBISPBW-UHFFFAOYSA-N
MW648.29 g/mol
LogP6.37
Rot. Bonds15

About 2-[4-[2-[2-aminoethyl-(1-ethylcyclopentyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-chloro-N-(2-hydroxyethyl)-N-(2-phenylpropan-2-yl)benzamide

2-[4-[2-[2-aminoethyl-(1-ethylcyclopentyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-chloro-N-(2-hydroxyethyl)-N-(2-phenylpropan-2-yl)benzamide (PubChem CID 10372051) has the molecular formula C38H50ClN3O4 and a molecular weight of 648.29 g/mol. Its IUPAC name is 2-[4-[2-[2-aminoethyl-(1-ethylcyclopentyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-chloro-N-(2-hydroxyethyl)-N-(2-phenylpropan-2-yl)benzamide.

Molecular Properties

Compound Name2-[4-[2-[2-aminoethyl-(1-ethylcyclopentyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-chloro-N-(2-hydroxyethyl)-N-(2-phenylpropan-2-yl)benzamide
PubChem CID10372051
Molecular FormulaC38H50ClN3O4
Molecular Weight648.29 g/mol
Exact Mass647.35
IUPAC Name2-[4-[2-[2-aminoethyl-(1-ethylcyclopentyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-chloro-N-(2-hydroxyethyl)-N-(2-phenylpropan-2-yl)benzamide
SMILESCCC1(N(CCN)C(=O)c2ccccc2CCC(O)Cc2ccc(Cl)cc2C(=O)N(CCO)C(C)(C)c2ccccc2)CCCC1
InChIInChI=1S/C38H50ClN3O4/c1-4-38(20-10-11-21-38)42(23-22-40)35(45)33-15-9-8-12-28(33)17-19-32(44)26-29-16-18-31(39)27-34(29)36(46)41(24-25-43)37(2,3)30-13-6-5-7-14-30/h5-9,12-16,18,27,32,43-44H,4,10-11,17,19-26,40H2,1-3H3
InChIKeyRPVQHGYXBISPBW-UHFFFAOYSA-N
XLogP6.37
TPSA107.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.29
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-aminoethyl-(1-ethylcyclopentyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-chloro-N-(2-hydroxyethyl)-N-(2-phenylpropan-2-yl)benzamide?
The IUPAC name of 2-[4-[2-[2-aminoethyl-(1-ethylcyclopentyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-chloro-N-(2-hydroxyethyl)-N-(2-phenylpropan-2-yl)benzamide (CID 10372051) is 2-[4-[2-[2-aminoethyl-(1-ethylcyclopentyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-chloro-N-(2-hydroxyethyl)-N-(2-phenylpropan-2-yl)benzamide.
What is the SMILES notation for 2-[4-[2-[2-aminoethyl-(1-ethylcyclopentyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-chloro-N-(2-hydroxyethyl)-N-(2-phenylpropan-2-yl)benzamide?
The canonical SMILES for 2-[4-[2-[2-aminoethyl-(1-ethylcyclopentyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-chloro-N-(2-hydroxyethyl)-N-(2-phenylpropan-2-yl)benzamide is CCC1(N(CCN)C(=O)c2ccccc2CCC(O)Cc2ccc(Cl)cc2C(=O)N(CCO)C(C)(C)c2ccccc2)CCCC1.
What is the InChIKey of 2-[4-[2-[2-aminoethyl-(1-ethylcyclopentyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-chloro-N-(2-hydroxyethyl)-N-(2-phenylpropan-2-yl)benzamide?
The InChIKey is RPVQHGYXBISPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50ClN3O4/c1-4-38(20-10-11-21-38)42(23-22-40)35(45)33-15-9-8-12-28(33)17-19-32(44)26-29-16-18-31(39)27-34(29)36(46)41(24-25-43)37(2,3)30-13-6-5-7-14-30/h5-9,12-16,18,27,32,43-44H,4,10-11,17,19-26,40H2,1-3H3.
What are the key properties of 2-[4-[2-[2-aminoethyl-(1-ethylcyclopentyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-chloro-N-(2-hydroxyethyl)-N-(2-phenylpropan-2-yl)benzamide?
2-[4-[2-[2-aminoethyl-(1-ethylcyclopentyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-chloro-N-(2-hydroxyethyl)-N-(2-phenylpropan-2-yl)benzamide has a molecular weight of 648.29 g/mol, XLogP of 6.37, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-aminoethyl-(1-ethylcyclopentyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-chloro-N-(2-hydroxyethyl)-N-(2-phenylpropan-2-yl)benzamide is sourced from PubChem (CID 10372051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).