(Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide

C15H18BrN3O3 — CID 108844629

IUPAC(Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
SMILESN#C/C(=C/NCc1ccc(Br)cc1)C(=O)N(CCO)CCO
InChIInChI=1S/C15H18BrN3O3/c16-14-3-1-12(2-4-14)10-18-11-13(9-17)15(22)19(5-7-20)6-8-21/h1-4,11,18,20-21H,5-8,10H2/b13-11-
InChIKeyOCCBEVOPCJHTTF-QBFSEMIESA-N
MW368.23 g/mol
LogP0.76
Rot. Bonds8

About (Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide

(Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide (PubChem CID 108844629) has the molecular formula C15H18BrN3O3 and a molecular weight of 368.23 g/mol. Its IUPAC name is (Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
PubChem CID108844629
Molecular FormulaC15H18BrN3O3
Molecular Weight368.23 g/mol
Exact Mass367.05
IUPAC Name(Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
SMILESN#C/C(=C/NCc1ccc(Br)cc1)C(=O)N(CCO)CCO
InChIInChI=1S/C15H18BrN3O3/c16-14-3-1-12(2-4-14)10-18-11-13(9-17)15(22)19(5-7-20)6-8-21/h1-4,11,18,20-21H,5-8,10H2/b13-11-
InChIKeyOCCBEVOPCJHTTF-QBFSEMIESA-N
XLogP0.76
TPSA96.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844639
(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844347
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(4-phenylbutylamino)prop-2-enamide
CID 108844651
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(3-hydroxypropylamino)prop-2-enamide
CID 108844472
2-[[(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]acetic acid
CID 108844369
(Z)-3-[(4-bromophenyl)methylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854690
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108844509
(Z)-N-benzhydryl-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108840581
4-[[(Z)-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108846121
(Z)-2-cyano-3-(3-formamidopropylamino)-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844518
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(pentylamino)prop-2-enamide
CID 108844450
(Z)-2-cyano-3-(2-fluoroanilino)-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844443

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide?
The IUPAC name of (Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide (CID 108844629) is (Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide is N#C/C(=C/NCc1ccc(Br)cc1)C(=O)N(CCO)CCO.
What is the InChIKey of (Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide?
The InChIKey is OCCBEVOPCJHTTF-QBFSEMIESA-N. The full InChI is InChI=1S/C15H18BrN3O3/c16-14-3-1-12(2-4-14)10-18-11-13(9-17)15(22)19(5-7-20)6-8-21/h1-4,11,18,20-21H,5-8,10H2/b13-11-.
What are the key properties of (Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide?
(Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide has a molecular weight of 368.23 g/mol, XLogP of 0.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide is sourced from PubChem (CID 108844629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).