(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-(4-cyanophenyl)carbamimidoyl]prop-2-enamide

C17H18N6O2 — CID 137208743

IUPAC(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-(4-cyanophenyl)carbamimidoyl]prop-2-enamide
SMILESN#Cc1ccc(/N=C(N)/C(=C\NC2COCCC2C#N)C(N)=O)cc1
InChIInChI=1S/C17H18N6O2/c18-7-11-1-3-13(4-2-11)23-16(20)14(17(21)24)9-22-15-10-25-6-5-12(15)8-19/h1-4,9,12,15,22H,5-6,10H2,(H2,20,23)(H2,21,24)/b14-9+
InChIKeyKKNONIVTUPIFJE-NTEUORMPSA-N
MW338.37 g/mol
LogP0.43
Rot. Bonds5

About (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-(4-cyanophenyl)carbamimidoyl]prop-2-enamide

(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-(4-cyanophenyl)carbamimidoyl]prop-2-enamide (PubChem CID 137208743) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-(4-cyanophenyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-(4-cyanophenyl)carbamimidoyl]prop-2-enamide
PubChem CID137208743
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-(4-cyanophenyl)carbamimidoyl]prop-2-enamide
SMILESN#Cc1ccc(/N=C(N)/C(=C\NC2COCCC2C#N)C(N)=O)cc1
InChIInChI=1S/C17H18N6O2/c18-7-11-1-3-13(4-2-11)23-16(20)14(17(21)24)9-22-15-10-25-6-5-12(15)8-19/h1-4,9,12,15,22H,5-6,10H2,(H2,20,23)(H2,21,24)/b14-9+
InChIKeyKKNONIVTUPIFJE-NTEUORMPSA-N
XLogP0.43
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[[(1R,4S)-2-cyano-4-(oxetan-3-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176650
(E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176700
(E)-3-[[(1R,4S)-2-cyano-4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137176753
(E)-3-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176827
(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
CID 137208740
4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137288585
4-(oxan-3-ylamino)-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137288590
N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-4-(oxan-3-ylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137288605
4-[[(3S)-3-(cyanomethyl)oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137288767
(E)-3-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide;formonitrile
CID 144556301
4-amino-2-oxo-N'-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-1H-pyridine-3-carboximidamide;ethane;2-[(3R)-oxan-3-yl]acetonitrile
CID 144713381
4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;2-(oxan-4-yl)acetonitrile
CID 144713414

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-(4-cyanophenyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-(4-cyanophenyl)carbamimidoyl]prop-2-enamide (CID 137208743) is (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-(4-cyanophenyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-(4-cyanophenyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-(4-cyanophenyl)carbamimidoyl]prop-2-enamide is N#Cc1ccc(/N=C(N)/C(=C\NC2COCCC2C#N)C(N)=O)cc1.
What is the InChIKey of (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-(4-cyanophenyl)carbamimidoyl]prop-2-enamide?
The InChIKey is KKNONIVTUPIFJE-NTEUORMPSA-N. The full InChI is InChI=1S/C17H18N6O2/c18-7-11-1-3-13(4-2-11)23-16(20)14(17(21)24)9-22-15-10-25-6-5-12(15)8-19/h1-4,9,12,15,22H,5-6,10H2,(H2,20,23)(H2,21,24)/b14-9+.
What are the key properties of (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-(4-cyanophenyl)carbamimidoyl]prop-2-enamide?
(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-(4-cyanophenyl)carbamimidoyl]prop-2-enamide has a molecular weight of 338.37 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-(4-cyanophenyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137208743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).