(4-methoxyphenyl)methyl N-[[4-oxo-4-(1-phenylethylamino)but-1-en-2-yl]amino]carbamate

C21H25N3O4 — CID 3668058

IUPAC(4-methoxyphenyl)methyl N-[[4-oxo-4-(1-phenylethylamino)but-1-en-2-yl]amino]carbamate
SMILESC=C(CC(=O)NC(C)c1ccccc1)NNC(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C21H25N3O4/c1-15(13-20(25)22-16(2)18-7-5-4-6-8-18)23-24-21(26)28-14-17-9-11-19(27-3)12-10-17/h4-12,16,23H,1,13-14H2,2-3H3,(H,22,25)(H,24,26)
InChIKeyWBPADXGNYOSUPW-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.21
Rot. Bonds9

About (4-methoxyphenyl)methyl N-[[4-oxo-4-(1-phenylethylamino)but-1-en-2-yl]amino]carbamate

(4-methoxyphenyl)methyl N-[[4-oxo-4-(1-phenylethylamino)but-1-en-2-yl]amino]carbamate (PubChem CID 3668058) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl N-[[4-oxo-4-(1-phenylethylamino)but-1-en-2-yl]amino]carbamate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl N-[[4-oxo-4-(1-phenylethylamino)but-1-en-2-yl]amino]carbamate
PubChem CID3668058
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name(4-methoxyphenyl)methyl N-[[4-oxo-4-(1-phenylethylamino)but-1-en-2-yl]amino]carbamate
SMILESC=C(CC(=O)NC(C)c1ccccc1)NNC(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C21H25N3O4/c1-15(13-20(25)22-16(2)18-7-5-4-6-8-18)23-24-21(26)28-14-17-9-11-19(27-3)12-10-17/h4-12,16,23H,1,13-14H2,2-3H3,(H,22,25)(H,24,26)
InChIKeyWBPADXGNYOSUPW-UHFFFAOYSA-N
XLogP3.21
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 5178255
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2-(4-methoxyphenoxy)-N-[(1R)-1-phenylethyl]acetamide
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N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,3-diphenylpropanamide
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benzyl N-[2-oxo-2-[1-(4-phenoxyphenyl)ethylamino]ethyl]carbamate
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benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
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benzyl N-[1-(4-methoxyphenyl)but-3-enyl]carbamate
CID 11392783
benzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride
CID 131722023
benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate
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4-methoxy-N-[(Z)-[4-oxo-4-[[(1S)-1-phenylethyl]amino]butan-2-ylidene]amino]benzamide
CID 7269523
benzyl N-[(3R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 91609031
2-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 81364080

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl N-[[4-oxo-4-(1-phenylethylamino)but-1-en-2-yl]amino]carbamate?
The IUPAC name of (4-methoxyphenyl)methyl N-[[4-oxo-4-(1-phenylethylamino)but-1-en-2-yl]amino]carbamate (CID 3668058) is (4-methoxyphenyl)methyl N-[[4-oxo-4-(1-phenylethylamino)but-1-en-2-yl]amino]carbamate.
What is the SMILES notation for (4-methoxyphenyl)methyl N-[[4-oxo-4-(1-phenylethylamino)but-1-en-2-yl]amino]carbamate?
The canonical SMILES for (4-methoxyphenyl)methyl N-[[4-oxo-4-(1-phenylethylamino)but-1-en-2-yl]amino]carbamate is C=C(CC(=O)NC(C)c1ccccc1)NNC(=O)OCc1ccc(OC)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl N-[[4-oxo-4-(1-phenylethylamino)but-1-en-2-yl]amino]carbamate?
The InChIKey is WBPADXGNYOSUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-15(13-20(25)22-16(2)18-7-5-4-6-8-18)23-24-21(26)28-14-17-9-11-19(27-3)12-10-17/h4-12,16,23H,1,13-14H2,2-3H3,(H,22,25)(H,24,26).
What are the key properties of (4-methoxyphenyl)methyl N-[[4-oxo-4-(1-phenylethylamino)but-1-en-2-yl]amino]carbamate?
(4-methoxyphenyl)methyl N-[[4-oxo-4-(1-phenylethylamino)but-1-en-2-yl]amino]carbamate has a molecular weight of 383.45 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl N-[[4-oxo-4-(1-phenylethylamino)but-1-en-2-yl]amino]carbamate is sourced from PubChem (CID 3668058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).