ethyl N-[2,2-bis(benzylamino)-1-cyanoethenyl]carbamate

C20H22N4O2 — CID 3111963

IUPACethyl N-[2,2-bis(benzylamino)-1-cyanoethenyl]carbamate
SMILESCCOC(=O)NC(C#N)=C(NCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C20H22N4O2/c1-2-26-20(25)24-18(13-21)19(22-14-16-9-5-3-6-10-16)23-15-17-11-7-4-8-12-17/h3-12,22-23H,2,14-15H2,1H3,(H,24,25)
InChIKeyOMRGVXMUTVZIMH-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.00
Rot. Bonds8

About ethyl N-[2,2-bis(benzylamino)-1-cyanoethenyl]carbamate

ethyl N-[2,2-bis(benzylamino)-1-cyanoethenyl]carbamate (PubChem CID 3111963) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl N-[2,2-bis(benzylamino)-1-cyanoethenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2,2-bis(benzylamino)-1-cyanoethenyl]carbamate
PubChem CID3111963
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Nameethyl N-[2,2-bis(benzylamino)-1-cyanoethenyl]carbamate
SMILESCCOC(=O)NC(C#N)=C(NCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C20H22N4O2/c1-2-26-20(25)24-18(13-21)19(22-14-16-9-5-3-6-10-16)23-15-17-11-7-4-8-12-17/h3-12,22-23H,2,14-15H2,1H3,(H,24,25)
InChIKeyOMRGVXMUTVZIMH-UHFFFAOYSA-N
XLogP3.00
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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ethyl N-(3-phenylpropanoyl)carbamate
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CID 134914995
(Z)-4-(benzylamino)-4-ethoxybut-3-en-2-one
CID 101098623

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2,2-bis(benzylamino)-1-cyanoethenyl]carbamate?
The IUPAC name of ethyl N-[2,2-bis(benzylamino)-1-cyanoethenyl]carbamate (CID 3111963) is ethyl N-[2,2-bis(benzylamino)-1-cyanoethenyl]carbamate.
What is the SMILES notation for ethyl N-[2,2-bis(benzylamino)-1-cyanoethenyl]carbamate?
The canonical SMILES for ethyl N-[2,2-bis(benzylamino)-1-cyanoethenyl]carbamate is CCOC(=O)NC(C#N)=C(NCc1ccccc1)NCc1ccccc1.
What is the InChIKey of ethyl N-[2,2-bis(benzylamino)-1-cyanoethenyl]carbamate?
The InChIKey is OMRGVXMUTVZIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-2-26-20(25)24-18(13-21)19(22-14-16-9-5-3-6-10-16)23-15-17-11-7-4-8-12-17/h3-12,22-23H,2,14-15H2,1H3,(H,24,25).
What are the key properties of ethyl N-[2,2-bis(benzylamino)-1-cyanoethenyl]carbamate?
ethyl N-[2,2-bis(benzylamino)-1-cyanoethenyl]carbamate has a molecular weight of 350.42 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2,2-bis(benzylamino)-1-cyanoethenyl]carbamate is sourced from PubChem (CID 3111963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).