(3S)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N'-(4-propan-2-ylphenyl)pentanediamide

C20H30N2O3 — CID 7318082

IUPAC(3S)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N'-(4-propan-2-ylphenyl)pentanediamide
SMILESCC(C)c1ccc(NC(=O)C[C@@H](C)CC(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C20H30N2O3/c1-14(2)16-6-8-17(9-7-16)22-20(24)12-15(3)11-19(23)21-13-18-5-4-10-25-18/h6-9,14-15,18H,4-5,10-13H2,1-3H3,(H,21,23)(H,22,24)/t15-,18-/m0/s1
InChIKeyHQZSRCMVPZVONQ-YJBOKZPZSA-N
MW346.47 g/mol
LogP3.46
Rot. Bonds8

About (3S)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N'-(4-propan-2-ylphenyl)pentanediamide

(3S)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N'-(4-propan-2-ylphenyl)pentanediamide (PubChem CID 7318082) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is (3S)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N'-(4-propan-2-ylphenyl)pentanediamide.

Molecular Properties

Compound Name(3S)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N'-(4-propan-2-ylphenyl)pentanediamide
PubChem CID7318082
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name(3S)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N'-(4-propan-2-ylphenyl)pentanediamide
SMILESCC(C)c1ccc(NC(=O)C[C@@H](C)CC(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C20H30N2O3/c1-14(2)16-6-8-17(9-7-16)22-20(24)12-15(3)11-19(23)21-13-18-5-4-10-25-18/h6-9,14-15,18H,4-5,10-13H2,1-3H3,(H,21,23)(H,22,24)/t15-,18-/m0/s1
InChIKeyHQZSRCMVPZVONQ-YJBOKZPZSA-N
XLogP3.46
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(2S)-oxolan-2-yl]methyl]-4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzamide
CID 42427540
3-(4-chlorophenyl)-4-methyl-N-(oxolan-2-ylmethyl)pentanamide
CID 110297555
3-methyl-N-[4-(oxolan-2-ylmethylamino)phenyl]butanamide
CID 112981162
N'-(4-methylphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943682
(3S)-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylbutanamide
CID 1122235
(3R)-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylbutanamide
CID 1122236
3-methyl-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)butanamide
CID 110316787
2-(2-methyl-5-propan-2-ylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 110771074
3-methyl-N-(oxolan-2-ylmethyl)butanamide
CID 3509797
3-cyclopropyl-3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)propanamide
CID 110297316
N-(oxolan-2-ylmethyl)-5-(4-propan-2-ylanilino)pyridine-3-carboxamide
CID 109228822
N'-(3-chloro-4-methylphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943710

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N'-(4-propan-2-ylphenyl)pentanediamide?
The IUPAC name of (3S)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N'-(4-propan-2-ylphenyl)pentanediamide (CID 7318082) is (3S)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N'-(4-propan-2-ylphenyl)pentanediamide.
What is the SMILES notation for (3S)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N'-(4-propan-2-ylphenyl)pentanediamide?
The canonical SMILES for (3S)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N'-(4-propan-2-ylphenyl)pentanediamide is CC(C)c1ccc(NC(=O)C[C@@H](C)CC(=O)NC[C@@H]2CCCO2)cc1.
What is the InChIKey of (3S)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N'-(4-propan-2-ylphenyl)pentanediamide?
The InChIKey is HQZSRCMVPZVONQ-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-14(2)16-6-8-17(9-7-16)22-20(24)12-15(3)11-19(23)21-13-18-5-4-10-25-18/h6-9,14-15,18H,4-5,10-13H2,1-3H3,(H,21,23)(H,22,24)/t15-,18-/m0/s1.
What are the key properties of (3S)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N'-(4-propan-2-ylphenyl)pentanediamide?
(3S)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N'-(4-propan-2-ylphenyl)pentanediamide has a molecular weight of 346.47 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N'-(4-propan-2-ylphenyl)pentanediamide is sourced from PubChem (CID 7318082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).