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

C27H30ClN3O3 — CID 10206038

IUPACN-[2-[3-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-hydroxypropoxy]phenyl]benzamide
SMILESO=C(Nc1ccccc1OCC(O)CN[C@H]1CCN(Cc2ccc(Cl)cc2)C1)c1ccccc1
InChIInChI=1S/C27H30ClN3O3/c28-22-12-10-20(11-13-22)17-31-15-14-23(18-31)29-16-24(32)19-34-26-9-5-4-8-25(26)30-27(33)21-6-2-1-3-7-21/h1-13,23-24,29,32H,14-19H2,(H,30,33)/t23-,24?/m0/s1
InChIKeyMEGBNUFLCXPESA-UXMRNZNESA-N
MW480.01 g/mol
LogP4.20
Rot. Bonds10

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

N-[2-[3-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-hydroxypropoxy]phenyl]benzamide (PubChem CID 10206038) has the molecular formula C27H30ClN3O3 and a molecular weight of 480.01 g/mol. Its IUPAC name is N-[2-[3-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-hydroxypropoxy]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-[3-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-hydroxypropoxy]phenyl]benzamide
PubChem CID10206038
Molecular FormulaC27H30ClN3O3
Molecular Weight480.01 g/mol
Exact Mass479.20
IUPAC NameN-[2-[3-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-hydroxypropoxy]phenyl]benzamide
SMILESO=C(Nc1ccccc1OCC(O)CN[C@H]1CCN(Cc2ccc(Cl)cc2)C1)c1ccccc1
InChIInChI=1S/C27H30ClN3O3/c28-22-12-10-20(11-13-22)17-31-15-14-23(18-31)29-16-24(32)19-34-26-9-5-4-8-25(26)30-27(33)21-6-2-1-3-7-21/h1-13,23-24,29,32H,14-19H2,(H,30,33)/t23-,24?/m0/s1
InChIKeyMEGBNUFLCXPESA-UXMRNZNESA-N
XLogP4.20
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 ≤ 54.20
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-[[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]phenyl]benzamide
CID 70039749
N-[4-chloro-2-[(2R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetamide
CID 67120191
2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 87486047
N-[4-fluoro-2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetamide
CID 10159975
N-[2-[3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-4-methylphenyl]acetamide
CID 10159723
2-[2-[(2S)-3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87485938
[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamic acid
CID 155341898
N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]-1H-pyrrole-2-carboxamide
CID 10161421
1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-phenoxypropan-2-ol
CID 141051697
N-[2-[2-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]hydrazinyl]-2-oxoethyl]benzamide
CID 174448780
N-[2-[(2S)-3-[4-[(4-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 25116230

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-hydroxypropoxy]phenyl]benzamide?
The IUPAC name of N-[2-[3-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-hydroxypropoxy]phenyl]benzamide (CID 10206038) is N-[2-[3-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-hydroxypropoxy]phenyl]benzamide.
What is the SMILES notation for N-[2-[3-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-hydroxypropoxy]phenyl]benzamide?
The canonical SMILES for N-[2-[3-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-hydroxypropoxy]phenyl]benzamide is O=C(Nc1ccccc1OCC(O)CN[C@H]1CCN(Cc2ccc(Cl)cc2)C1)c1ccccc1.
What is the InChIKey of N-[2-[3-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-hydroxypropoxy]phenyl]benzamide?
The InChIKey is MEGBNUFLCXPESA-UXMRNZNESA-N. The full InChI is InChI=1S/C27H30ClN3O3/c28-22-12-10-20(11-13-22)17-31-15-14-23(18-31)29-16-24(32)19-34-26-9-5-4-8-25(26)30-27(33)21-6-2-1-3-7-21/h1-13,23-24,29,32H,14-19H2,(H,30,33)/t23-,24?/m0/s1.
What are the key properties of N-[2-[3-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-hydroxypropoxy]phenyl]benzamide?
N-[2-[3-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-hydroxypropoxy]phenyl]benzamide has a molecular weight of 480.01 g/mol, XLogP of 4.20, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-hydroxypropoxy]phenyl]benzamide is sourced from PubChem (CID 10206038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).