(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide

C18H23Cl2N3O4 — CID 6447564

IUPAC(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(N(CCCl)CCCl)cc1)C(=O)NC(CO)(CO)CO
InChIInChI=1S/C18H23Cl2N3O4/c19-5-7-23(8-6-20)16-3-1-14(2-4-16)9-15(10-21)17(27)22-18(11-24,12-25)13-26/h1-4,9,24-26H,5-8,11-13H2,(H,22,27)/b15-9+
InChIKeyIGYUHHCFWFPJOD-OQLLNIDSSA-N
MW416.31 g/mol
LogP0.71
Rot. Bonds11

About (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide

(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide (PubChem CID 6447564) has the molecular formula C18H23Cl2N3O4 and a molecular weight of 416.31 g/mol. Its IUPAC name is (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
PubChem CID6447564
Molecular FormulaC18H23Cl2N3O4
Molecular Weight416.31 g/mol
Exact Mass415.11
IUPAC Name(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(N(CCCl)CCCl)cc1)C(=O)NC(CO)(CO)CO
InChIInChI=1S/C18H23Cl2N3O4/c19-5-7-23(8-6-20)16-3-1-14(2-4-16)9-15(10-21)17(27)22-18(11-24,12-25)13-26/h1-4,9,24-26H,5-8,11-13H2,(H,22,27)/b15-9+
InChIKeyIGYUHHCFWFPJOD-OQLLNIDSSA-N
XLogP0.71
TPSA116.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide (CID 6447564) is (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide is N#C/C(=C\c1ccc(N(CCCl)CCCl)cc1)C(=O)NC(CO)(CO)CO.
What is the InChIKey of (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide?
The InChIKey is IGYUHHCFWFPJOD-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H23Cl2N3O4/c19-5-7-23(8-6-20)16-3-1-14(2-4-16)9-15(10-21)17(27)22-18(11-24,12-25)13-26/h1-4,9,24-26H,5-8,11-13H2,(H,22,27)/b15-9+.
What are the key properties of (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide?
(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide has a molecular weight of 416.31 g/mol, XLogP of 0.71, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide is sourced from PubChem (CID 6447564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).