(Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide

C20H22N2O2 — CID 98573401

IUPAC(Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide
SMILESC[C@H](NC(=O)/C=C\C(=O)N[C@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22N2O2/c1-15(17-9-5-3-6-10-17)21-19(23)13-14-20(24)22-16(2)18-11-7-4-8-12-18/h3-16H,1-2H3,(H,21,23)(H,22,24)/b14-13-/t15-,16+
InChIKeyBWKUFQKDNTWLMO-MVPIGEGGSA-N
MW322.41 g/mol
LogP3.30
Rot. Bonds6

About (Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide

(Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide (PubChem CID 98573401) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide.

Molecular Properties

Compound Name(Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide
PubChem CID98573401
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide
SMILESC[C@H](NC(=O)/C=C\C(=O)N[C@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22N2O2/c1-15(17-9-5-3-6-10-17)21-19(23)13-14-20(24)22-16(2)18-11-7-4-8-12-18/h3-16H,1-2H3,(H,21,23)(H,22,24)/b14-13-/t15-,16+
InChIKeyBWKUFQKDNTWLMO-MVPIGEGGSA-N
XLogP3.30
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-oxo-4-(1-phenylethylamino)but-2-enoate
CID 4157089
N-[(1R)-1-phenylethyl]but-2-enamide
CID 778457
3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7074355
(E)-3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 898567
(E)-3-(2-fluorophenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315117
(E)-3-phenyl-N-[(1R)-1-phenylethyl]-3-[[(1S)-1-phenylethyl]amino]prop-2-enamide
CID 51411566
(E)-4-oxo-4-[[(1S)-1-pyridin-4-ylethyl]amino]but-2-enoic acid
CID 81405174
[(E,2S)-5-oxo-5-[[(1R)-1-phenylethyl]amino]pent-3-en-2-yl] methanesulfonate
CID 50937000
(E)-3-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 9330259
(E)-3-(3-aminophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 79023784
(E)-3-(1-methylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide
CID 17393178
(E)-4,4,4-trifluoro-N-[(1R)-1-phenylethyl]-3-[[(1R)-1-phenylethyl]amino]but-2-enamide
CID 44889670

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide?
The IUPAC name of (Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide (CID 98573401) is (Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide.
What is the SMILES notation for (Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide?
The canonical SMILES for (Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide is C[C@H](NC(=O)/C=C\C(=O)N[C@H](C)c1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide?
The InChIKey is BWKUFQKDNTWLMO-MVPIGEGGSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-15(17-9-5-3-6-10-17)21-19(23)13-14-20(24)22-16(2)18-11-7-4-8-12-18/h3-16H,1-2H3,(H,21,23)(H,22,24)/b14-13-/t15-,16+.
What are the key properties of (Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide?
(Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide has a molecular weight of 322.41 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide is sourced from PubChem (CID 98573401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).