prop-2-enyl N-[[4-[(3-amino-3-oxopropoxy)methyl]phenyl]methyl]carbamate

C15H20N2O4 — CID 123602498

IUPACprop-2-enyl N-[[4-[(3-amino-3-oxopropoxy)methyl]phenyl]methyl]carbamate
SMILESC=CCOC(=O)NCc1ccc(COCCC(N)=O)cc1
InChIInChI=1S/C15H20N2O4/c1-2-8-21-15(19)17-10-12-3-5-13(6-4-12)11-20-9-7-14(16)18/h2-6H,1,7-11H2,(H2,16,18)(H,17,19)
InChIKeyHTZOHTOHHATCHD-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.49
Rot. Bonds9

About prop-2-enyl N-[[4-[(3-amino-3-oxopropoxy)methyl]phenyl]methyl]carbamate

prop-2-enyl N-[[4-[(3-amino-3-oxopropoxy)methyl]phenyl]methyl]carbamate (PubChem CID 123602498) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is prop-2-enyl N-[[4-[(3-amino-3-oxopropoxy)methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[[4-[(3-amino-3-oxopropoxy)methyl]phenyl]methyl]carbamate
PubChem CID123602498
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Nameprop-2-enyl N-[[4-[(3-amino-3-oxopropoxy)methyl]phenyl]methyl]carbamate
SMILESC=CCOC(=O)NCc1ccc(COCCC(N)=O)cc1
InChIInChI=1S/C15H20N2O4/c1-2-8-21-15(19)17-10-12-3-5-13(6-4-12)11-20-9-7-14(16)18/h2-6H,1,7-11H2,(H2,16,18)(H,17,19)
InChIKeyHTZOHTOHHATCHD-UHFFFAOYSA-N
XLogP1.49
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-[[4-[[(3R)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutoxy]methyl]phenyl]methyl]carbamate
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[4-[4-(prop-2-enoxycarbonylamino)phenyl]phenyl]methyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate
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prop-2-enyl N-[[4-[(prop-1-enylideneamino)methyl]phenyl]methyl]carbamate
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2-[4-[(prop-2-enoxycarbonylamino)methyl]phenyl]benzoic acid
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prop-2-enyl N-[(2R)-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate
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prop-2-enyl N-[2-(4-methylphenyl)ethyl]carbamate
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methyl 3-[[4-[(3-methoxy-3-oxopropoxy)methyl]phenyl]methoxy]propanoate
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N-methyl-1-[4-(pent-4-enoxymethyl)phenyl]methanamine
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2-(prop-2-enoylamino)ethyl N-benzylcarbamate
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4-[(2-prop-2-enoxyethylamino)methyl]benzamide
CID 113362799

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[[4-[(3-amino-3-oxopropoxy)methyl]phenyl]methyl]carbamate?
The IUPAC name of prop-2-enyl N-[[4-[(3-amino-3-oxopropoxy)methyl]phenyl]methyl]carbamate (CID 123602498) is prop-2-enyl N-[[4-[(3-amino-3-oxopropoxy)methyl]phenyl]methyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[[4-[(3-amino-3-oxopropoxy)methyl]phenyl]methyl]carbamate?
The canonical SMILES for prop-2-enyl N-[[4-[(3-amino-3-oxopropoxy)methyl]phenyl]methyl]carbamate is C=CCOC(=O)NCc1ccc(COCCC(N)=O)cc1.
What is the InChIKey of prop-2-enyl N-[[4-[(3-amino-3-oxopropoxy)methyl]phenyl]methyl]carbamate?
The InChIKey is HTZOHTOHHATCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-2-8-21-15(19)17-10-12-3-5-13(6-4-12)11-20-9-7-14(16)18/h2-6H,1,7-11H2,(H2,16,18)(H,17,19).
What are the key properties of prop-2-enyl N-[[4-[(3-amino-3-oxopropoxy)methyl]phenyl]methyl]carbamate?
prop-2-enyl N-[[4-[(3-amino-3-oxopropoxy)methyl]phenyl]methyl]carbamate has a molecular weight of 292.34 g/mol, XLogP of 1.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[[4-[(3-amino-3-oxopropoxy)methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 123602498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).