(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]propanamide

C25H26N2O3 — CID 8640135

IUPAC(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]propanamide
SMILESCc1ccc([C@H](N[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2)cc1
InChIInChI=1S/C25H26N2O3/c1-17-8-11-21(12-9-17)24(20-6-4-3-5-7-20)27-18(2)25(28)26-15-19-10-13-22-23(14-19)30-16-29-22/h3-14,18,24,27H,15-16H2,1-2H3,(H,26,28)/t18-,24-/m1/s1
InChIKeyIKPCNPIBAFWZHS-HOYKHHGWSA-N
MW402.49 g/mol
LogP4.11
Rot. Bonds7

About (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]propanamide

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]propanamide (PubChem CID 8640135) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]propanamide
PubChem CID8640135
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]propanamide
SMILESCc1ccc([C@H](N[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2)cc1
InChIInChI=1S/C25H26N2O3/c1-17-8-11-21(12-9-17)24(20-6-4-3-5-7-20)27-18(2)25(28)26-15-19-10-13-22-23(14-19)30-16-29-22/h3-14,18,24,27H,15-16H2,1-2H3,(H,26,28)/t18-,24-/m1/s1
InChIKeyIKPCNPIBAFWZHS-HOYKHHGWSA-N
XLogP4.11
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzhydrylamino)-N-[(4-methylphenyl)methyl]propanamide
CID 46631037
benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate
CID 17443048
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide
CID 84867168
N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide
CID 18161939
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylanilino)propanamide
CID 7928483
N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-(2-phenylpropanoylamino)propanamide
CID 4156085
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide
CID 40680582
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9035778
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-phenylbutanoate
CID 7811277
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-5-methylanilino)propanamide
CID 40973919

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]propanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]propanamide (CID 8640135) is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]propanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]propanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]propanamide is Cc1ccc([C@H](N[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2)cc1.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]propanamide?
The InChIKey is IKPCNPIBAFWZHS-HOYKHHGWSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-17-8-11-21(12-9-17)24(20-6-4-3-5-7-20)27-18(2)25(28)26-15-19-10-13-22-23(14-19)30-16-29-22/h3-14,18,24,27H,15-16H2,1-2H3,(H,26,28)/t18-,24-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]propanamide?
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]propanamide has a molecular weight of 402.49 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]propanamide is sourced from PubChem (CID 8640135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).