1-N-[(2S)-2-hydroxy-2-(5-phenylpiperidin-2-yl)ethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C28H39N3O3 — CID 71028380

IUPAC1-N-[(2S)-2-hydroxy-2-(5-phenylpiperidin-2-yl)ethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC[C@H](O)C2CCC(c3ccccc3)CN2)c1
InChIInChI=1S/C28H39N3O3/c1-4-13-31(14-5-2)28(34)24-16-20(3)15-23(17-24)27(33)30-19-26(32)25-12-11-22(18-29-25)21-9-7-6-8-10-21/h6-10,15-17,22,25-26,29,32H,4-5,11-14,18-19H2,1-3H3,(H,30,33)/t22?,25?,26-/m0/s1
InChIKeySZNCGMQEBDVPMP-BOPKNSRXSA-N
MW465.64 g/mol
LogP3.88
Rot. Bonds10

About 1-N-[(2S)-2-hydroxy-2-(5-phenylpiperidin-2-yl)ethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S)-2-hydroxy-2-(5-phenylpiperidin-2-yl)ethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 71028380) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is 1-N-[(2S)-2-hydroxy-2-(5-phenylpiperidin-2-yl)ethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S)-2-hydroxy-2-(5-phenylpiperidin-2-yl)ethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID71028380
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC Name1-N-[(2S)-2-hydroxy-2-(5-phenylpiperidin-2-yl)ethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC[C@H](O)C2CCC(c3ccccc3)CN2)c1
InChIInChI=1S/C28H39N3O3/c1-4-13-31(14-5-2)28(34)24-16-20(3)15-23(17-24)27(33)30-19-26(32)25-12-11-22(18-29-25)21-9-7-6-8-10-21/h6-10,15-17,22,25-26,29,32H,4-5,11-14,18-19H2,1-3H3,(H,30,33)/t22?,25?,26-/m0/s1
InChIKeySZNCGMQEBDVPMP-BOPKNSRXSA-N
XLogP3.88
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-[2-(5-cyclohexylpiperidin-2-yl)-2-hydroxyethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70337112
1-N-[2-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142205285
1-N-[2-hydroxy-4-(2-phenylethoxy)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245386
1-N-[4-(cyclopropylmethoxy)-3-hydroxy-2-methylbutyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245448
1-N-(4-benzamido-2,3-dihydroxy-6-methoxyhexyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142205597
1-N-[1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 21086982
N-(2-cyclopropyl-2-hydroxyethyl)-3,5-dimethylbenzamide
CID 55172737
1-N-[1-[5-(cyclohexyloxymethyl)piperidin-2-yl]-3-(3-fluoro-5-methylphenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 143004927
1-N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10209484
1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-phenylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 44586541
1-N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69420794
1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-4-methylpentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59168037

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S)-2-hydroxy-2-(5-phenylpiperidin-2-yl)ethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S)-2-hydroxy-2-(5-phenylpiperidin-2-yl)ethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 71028380) is 1-N-[(2S)-2-hydroxy-2-(5-phenylpiperidin-2-yl)ethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S)-2-hydroxy-2-(5-phenylpiperidin-2-yl)ethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S)-2-hydroxy-2-(5-phenylpiperidin-2-yl)ethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC[C@H](O)C2CCC(c3ccccc3)CN2)c1.
What is the InChIKey of 1-N-[(2S)-2-hydroxy-2-(5-phenylpiperidin-2-yl)ethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is SZNCGMQEBDVPMP-BOPKNSRXSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-4-13-31(14-5-2)28(34)24-16-20(3)15-23(17-24)27(33)30-19-26(32)25-12-11-22(18-29-25)21-9-7-6-8-10-21/h6-10,15-17,22,25-26,29,32H,4-5,11-14,18-19H2,1-3H3,(H,30,33)/t22?,25?,26-/m0/s1.
What are the key properties of 1-N-[(2S)-2-hydroxy-2-(5-phenylpiperidin-2-yl)ethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S)-2-hydroxy-2-(5-phenylpiperidin-2-yl)ethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 465.64 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S)-2-hydroxy-2-(5-phenylpiperidin-2-yl)ethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 71028380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).