N-[2-[3-[[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]phenyl]benzamide

C27H30ClN3O3 — CID 70039749

IUPACN-[2-[3-[[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]phenyl]benzamide
SMILESO=C(Nc1ccccc1OCC(O)CNN1CCCC1Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C27H30ClN3O3/c28-22-14-12-20(13-15-22)17-23-9-6-16-31(23)29-18-24(32)19-34-26-11-5-4-10-25(26)30-27(33)21-7-2-1-3-8-21/h1-5,7-8,10-15,23-24,29,32H,6,9,16-19H2,(H,30,33)
InChIKeyOXABGYXCQOKHGS-UHFFFAOYSA-N
MW480.01 g/mol
LogP4.54
Rot. Bonds10

About N-[2-[3-[[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]phenyl]benzamide

N-[2-[3-[[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]phenyl]benzamide (PubChem CID 70039749) has the molecular formula C27H30ClN3O3 and a molecular weight of 480.01 g/mol. Its IUPAC name is N-[2-[3-[[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-[3-[[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]phenyl]benzamide
PubChem CID70039749
Molecular FormulaC27H30ClN3O3
Molecular Weight480.01 g/mol
Exact Mass479.20
IUPAC NameN-[2-[3-[[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]phenyl]benzamide
SMILESO=C(Nc1ccccc1OCC(O)CNN1CCCC1Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C27H30ClN3O3/c28-22-14-12-20(13-15-22)17-23-9-6-16-31(23)29-18-24(32)19-34-26-11-5-4-10-25(26)30-27(33)21-7-2-1-3-8-21/h1-5,7-8,10-15,23-24,29,32H,6,9,16-19H2,(H,30,33)
InChIKeyOXABGYXCQOKHGS-UHFFFAOYSA-N
XLogP4.54
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-hydroxypropoxy]phenyl]benzamide
CID 10184291
N-[2-[3-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-hydroxypropoxy]phenyl]benzamide
CID 10206038
N-[2-[3-[(3-chloro-4-fluorophenyl)methyl-piperidin-4-ylamino]-2-hydroxypropoxy]phenyl]benzamide
CID 22386956
N-[2-[(2S)-3-[[(3S)-3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]acetamide
CID 70041432
4-chloro-N-[2-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17170162
N-[2-[2-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]hydrazinyl]-2-oxoethyl]benzamide
CID 174448780
N-[2-[3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 10159022
N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]-1H-pyrrole-2-carboxamide
CID 10161421
N-[2-[2-hydroxy-3-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]benzamide
CID 10184732
N-[2-[(2S)-3-[4-[(4-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 25116230
4-chloro-N-[(2S)-2-hydroxy-3-(2-methoxyphenoxy)propyl]benzamide
CID 7324383
4-chloro-N-[2-hydroxy-3-(2-methylphenoxy)propyl]benzamide
CID 84567072

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]phenyl]benzamide?
The IUPAC name of N-[2-[3-[[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]phenyl]benzamide (CID 70039749) is N-[2-[3-[[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]phenyl]benzamide.
What is the SMILES notation for N-[2-[3-[[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]phenyl]benzamide?
The canonical SMILES for N-[2-[3-[[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]phenyl]benzamide is O=C(Nc1ccccc1OCC(O)CNN1CCCC1Cc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of N-[2-[3-[[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]phenyl]benzamide?
The InChIKey is OXABGYXCQOKHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3/c28-22-14-12-20(13-15-22)17-23-9-6-16-31(23)29-18-24(32)19-34-26-11-5-4-10-25(26)30-27(33)21-7-2-1-3-8-21/h1-5,7-8,10-15,23-24,29,32H,6,9,16-19H2,(H,30,33).
What are the key properties of N-[2-[3-[[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]phenyl]benzamide?
N-[2-[3-[[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]phenyl]benzamide has a molecular weight of 480.01 g/mol, XLogP of 4.54, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]phenyl]benzamide is sourced from PubChem (CID 70039749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).