(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide

C18H25N5O2 — CID 108863021

IUPAC(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide
SMILESN#C/C(=C/NCc1cccc(CN)c1)C(=O)NCCN1CCOCC1
InChIInChI=1S/C18H25N5O2/c19-11-15-2-1-3-16(10-15)13-21-14-17(12-20)18(24)22-4-5-23-6-8-25-9-7-23/h1-3,10,14,21H,4-9,11,13,19H2,(H,22,24)/b17-14-
InChIKeyUXOJVAVYKVCBES-VKAVYKQESA-N
MW343.43 g/mol
LogP0.09
Rot. Bonds8

About (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide

(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide (PubChem CID 108863021) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide
PubChem CID108863021
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide
SMILESN#C/C(=C/NCc1cccc(CN)c1)C(=O)NCCN1CCOCC1
InChIInChI=1S/C18H25N5O2/c19-11-15-2-1-3-16(10-15)13-21-14-17(12-20)18(24)22-4-5-23-6-8-25-9-7-23/h1-3,10,14,21H,4-9,11,13,19H2,(H,22,24)/b17-14-
InChIKeyUXOJVAVYKVCBES-VKAVYKQESA-N
XLogP0.09
TPSA103.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863891
(Z)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(pyridin-3-ylmethylamino)prop-2-enamide
CID 108862942
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843685
(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863228
(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(2-phenylethyl)prop-2-enamide
CID 108835157
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829225
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863161
(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837388
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide
CID 108841488
(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108862978
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849279
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836279

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The IUPAC name of (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide (CID 108863021) is (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide is N#C/C(=C/NCc1cccc(CN)c1)C(=O)NCCN1CCOCC1.
What is the InChIKey of (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The InChIKey is UXOJVAVYKVCBES-VKAVYKQESA-N. The full InChI is InChI=1S/C18H25N5O2/c19-11-15-2-1-3-16(10-15)13-21-14-17(12-20)18(24)22-4-5-23-6-8-25-9-7-23/h1-3,10,14,21H,4-9,11,13,19H2,(H,22,24)/b17-14-.
What are the key properties of (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide?
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide has a molecular weight of 343.43 g/mol, XLogP of 0.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide is sourced from PubChem (CID 108863021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).