(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide

C16H20BrN3O3 — CID 108844639

IUPAC(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
SMILESN#C/C(=C/NCCc1cccc(Br)c1)C(=O)N(CCO)CCO
InChIInChI=1S/C16H20BrN3O3/c17-15-3-1-2-13(10-15)4-5-19-12-14(11-18)16(23)20(6-8-21)7-9-22/h1-3,10,12,19,21-22H,4-9H2/b14-12-
InChIKeyHJIKYNILFZFYFT-OWBHPGMISA-N
MW382.26 g/mol
LogP0.80
Rot. Bonds9

About (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide

(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide (PubChem CID 108844639) has the molecular formula C16H20BrN3O3 and a molecular weight of 382.26 g/mol. Its IUPAC name is (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
PubChem CID108844639
Molecular FormulaC16H20BrN3O3
Molecular Weight382.26 g/mol
Exact Mass381.07
IUPAC Name(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
SMILESN#C/C(=C/NCCc1cccc(Br)c1)C(=O)N(CCO)CCO
InChIInChI=1S/C16H20BrN3O3/c17-15-3-1-2-13(10-15)4-5-19-12-14(11-18)16(23)20(6-8-21)7-9-22/h1-3,10,12,19,21-22H,4-9H2/b14-12-
InChIKeyHJIKYNILFZFYFT-OWBHPGMISA-N
XLogP0.80
TPSA96.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(4-phenylbutylamino)prop-2-enamide
CID 108844651
(Z)-N-benzyl-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830179
(Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844629
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propylprop-2-enamide
CID 108820496
(Z)-3-[2-(3-bromophenyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854700
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855446
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817513
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108844631
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(3-hydroxypropylamino)prop-2-enamide
CID 108844472
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824970
3-[[(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819751
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815289

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide?
The IUPAC name of (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide (CID 108844639) is (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide is N#C/C(=C/NCCc1cccc(Br)c1)C(=O)N(CCO)CCO.
What is the InChIKey of (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide?
The InChIKey is HJIKYNILFZFYFT-OWBHPGMISA-N. The full InChI is InChI=1S/C16H20BrN3O3/c17-15-3-1-2-13(10-15)4-5-19-12-14(11-18)16(23)20(6-8-21)7-9-22/h1-3,10,12,19,21-22H,4-9H2/b14-12-.
What are the key properties of (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide?
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide has a molecular weight of 382.26 g/mol, XLogP of 0.80, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide is sourced from PubChem (CID 108844639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).