benzyl N-[N'-(1-phenylprop-2-enyl)carbamimidoyl]-N-prop-2-enylcarbamate

C21H23N3O2 — CID 25185228

IUPACbenzyl N-[N'-(1-phenylprop-2-enyl)carbamimidoyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccccc1)/C(N)=N/C(C=C)c1ccccc1
InChIInChI=1S/C21H23N3O2/c1-3-15-24(21(25)26-16-17-11-7-5-8-12-17)20(22)23-19(4-2)18-13-9-6-10-14-18/h3-14,19H,1-2,15-16H2,(H2,22,23)
InChIKeyPLORIMVZAMLGGT-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.05
Rot. Bonds7

About benzyl N-[N'-(1-phenylprop-2-enyl)carbamimidoyl]-N-prop-2-enylcarbamate

benzyl N-[N'-(1-phenylprop-2-enyl)carbamimidoyl]-N-prop-2-enylcarbamate (PubChem CID 25185228) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is benzyl N-[N'-(1-phenylprop-2-enyl)carbamimidoyl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Namebenzyl N-[N'-(1-phenylprop-2-enyl)carbamimidoyl]-N-prop-2-enylcarbamate
PubChem CID25185228
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Namebenzyl N-[N'-(1-phenylprop-2-enyl)carbamimidoyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccccc1)/C(N)=N/C(C=C)c1ccccc1
InChIInChI=1S/C21H23N3O2/c1-3-15-24(21(25)26-16-17-11-7-5-8-12-17)20(22)23-19(4-2)18-13-9-6-10-14-18/h3-14,19H,1-2,15-16H2,(H2,22,23)
InChIKeyPLORIMVZAMLGGT-UHFFFAOYSA-N
XLogP4.05
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(3R)-3-phenylpent-4-enyl]-N-prop-2-enylcarbamate
CID 102188161
methyl 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]prop-2-enoate
CID 68854413
benzyl N-(2-phenylethyl)-N-prop-2-enylcarbamate
CID 102443361
benzyl but-3-enoate;1-phenylprop-2-en-1-ol
CID 68773342
2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pent-4-enoic acid
CID 70560265
benzyl N-(cyclopropen-1-ylmethyl)-N-prop-2-enylcarbamate
CID 143655174
benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate
CID 101429847
ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate
CID 89387456
benzyl N-(2-methylhex-5-en-2-yl)-N-prop-2-enylcarbamate
CID 118230381
benzyl hydrogen carbonate;prop-2-enoic acid
CID 68849942
benzyl (2S)-2-(prop-2-enylamino)propanoate
CID 10922005
benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210

Frequently Asked Questions

What is the IUPAC name of benzyl N-[N'-(1-phenylprop-2-enyl)carbamimidoyl]-N-prop-2-enylcarbamate?
The IUPAC name of benzyl N-[N'-(1-phenylprop-2-enyl)carbamimidoyl]-N-prop-2-enylcarbamate (CID 25185228) is benzyl N-[N'-(1-phenylprop-2-enyl)carbamimidoyl]-N-prop-2-enylcarbamate.
What is the SMILES notation for benzyl N-[N'-(1-phenylprop-2-enyl)carbamimidoyl]-N-prop-2-enylcarbamate?
The canonical SMILES for benzyl N-[N'-(1-phenylprop-2-enyl)carbamimidoyl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OCc1ccccc1)/C(N)=N/C(C=C)c1ccccc1.
What is the InChIKey of benzyl N-[N'-(1-phenylprop-2-enyl)carbamimidoyl]-N-prop-2-enylcarbamate?
The InChIKey is PLORIMVZAMLGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-3-15-24(21(25)26-16-17-11-7-5-8-12-17)20(22)23-19(4-2)18-13-9-6-10-14-18/h3-14,19H,1-2,15-16H2,(H2,22,23).
What are the key properties of benzyl N-[N'-(1-phenylprop-2-enyl)carbamimidoyl]-N-prop-2-enylcarbamate?
benzyl N-[N'-(1-phenylprop-2-enyl)carbamimidoyl]-N-prop-2-enylcarbamate has a molecular weight of 349.43 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[N'-(1-phenylprop-2-enyl)carbamimidoyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 25185228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).