benzyl N-[4-(6-formyl-3-pyridinyl)but-3-enyl]carbamate

C18H18N2O3 — CID 170493789

IUPACbenzyl N-[4-(6-formyl-3-pyridinyl)but-3-enyl]carbamate
SMILESO=Cc1ccc(C=CCCNC(=O)OCc2ccccc2)cn1
InChIInChI=1S/C18H18N2O3/c21-13-17-10-9-15(12-20-17)6-4-5-11-19-18(22)23-14-16-7-2-1-3-8-16/h1-4,6-10,12-13H,5,11,14H2,(H,19,22)
InChIKeyNEEDSADZSSAATL-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.22
Rot. Bonds7

About benzyl N-[4-(6-formyl-3-pyridinyl)but-3-enyl]carbamate

benzyl N-[4-(6-formyl-3-pyridinyl)but-3-enyl]carbamate (PubChem CID 170493789) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is benzyl N-[4-(6-formyl-3-pyridinyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(6-formyl-3-pyridinyl)but-3-enyl]carbamate
PubChem CID170493789
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Namebenzyl N-[4-(6-formyl-3-pyridinyl)but-3-enyl]carbamate
SMILESO=Cc1ccc(C=CCCNC(=O)OCc2ccccc2)cn1
InChIInChI=1S/C18H18N2O3/c21-13-17-10-9-15(12-20-17)6-4-5-11-19-18(22)23-14-16-7-2-1-3-8-16/h1-4,6-10,12-13H,5,11,14H2,(H,19,22)
InChIKeyNEEDSADZSSAATL-UHFFFAOYSA-N
XLogP3.22
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(6-acetyl-3-pyridinyl)but-3-enyl]carbamate
CID 170494132
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493456
benzyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-enyl]carbamate
CID 170494153
methyl 5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyrimidine-2-carboxylate
CID 170494391
benzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate
CID 170493851
benzyl N-[4-(3-trimethylsilylphenyl)but-3-enyl]carbamate
CID 170494266
benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
CID 170494202
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
2-methyl-2-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]propanoic acid
CID 170494879
benzyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate
CID 170493768
benzyl N-[4-(1-ethylpyrazol-4-yl)but-3-enyl]carbamate
CID 170493464
benzyl N-[4-(4-chloro-2-pyridinyl)but-3-enyl]carbamate
CID 170493488

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(6-formyl-3-pyridinyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(6-formyl-3-pyridinyl)but-3-enyl]carbamate (CID 170493789) is benzyl N-[4-(6-formyl-3-pyridinyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(6-formyl-3-pyridinyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(6-formyl-3-pyridinyl)but-3-enyl]carbamate is O=Cc1ccc(C=CCCNC(=O)OCc2ccccc2)cn1.
What is the InChIKey of benzyl N-[4-(6-formyl-3-pyridinyl)but-3-enyl]carbamate?
The InChIKey is NEEDSADZSSAATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c21-13-17-10-9-15(12-20-17)6-4-5-11-19-18(22)23-14-16-7-2-1-3-8-16/h1-4,6-10,12-13H,5,11,14H2,(H,19,22).
What are the key properties of benzyl N-[4-(6-formyl-3-pyridinyl)but-3-enyl]carbamate?
benzyl N-[4-(6-formyl-3-pyridinyl)but-3-enyl]carbamate has a molecular weight of 310.35 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(6-formyl-3-pyridinyl)but-3-enyl]carbamate is sourced from PubChem (CID 170493789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).