(E)-2-[N'-[4-(hydroxymethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide

C16H22N4O3 — CID 137208749

IUPAC(E)-2-[N'-[4-(hydroxymethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
SMILESNC(=O)C(=C/NC1CCCOC1)/C(N)=N/c1ccc(CO)cc1
InChIInChI=1S/C16H22N4O3/c17-15(20-12-5-3-11(9-21)4-6-12)14(16(18)22)8-19-13-2-1-7-23-10-13/h3-6,8,13,19,21H,1-2,7,9-10H2,(H2,17,20)(H2,18,22)/b14-8+
InChIKeySGZQQHYZUPFTHD-RIYZIHGNSA-N
MW318.38 g/mol
LogP0.31
Rot. Bonds6

About (E)-2-[N'-[4-(hydroxymethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide

(E)-2-[N'-[4-(hydroxymethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide (PubChem CID 137208749) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is (E)-2-[N'-[4-(hydroxymethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-[N'-[4-(hydroxymethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
PubChem CID137208749
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name(E)-2-[N'-[4-(hydroxymethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
SMILESNC(=O)C(=C/NC1CCCOC1)/C(N)=N/c1ccc(CO)cc1
InChIInChI=1S/C16H22N4O3/c17-15(20-12-5-3-11(9-21)4-6-12)14(16(18)22)8-19-13-2-1-7-23-10-13/h3-6,8,13,19,21H,1-2,7,9-10H2,(H2,17,20)(H2,18,22)/b14-8+
InChIKeySGZQQHYZUPFTHD-RIYZIHGNSA-N
XLogP0.31
TPSA122.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176738
(E)-3-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176896
(E)-2-[N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
CID 137208731
(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137208747
4-(cyclohexylamino)-N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137281911
4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137282058
acetonitrile;4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 144712729
4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1H-pyridine-3-carboximidamide
CID 144713515
(E)-2-[N'-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
CID 164542981
(E)-3-(cyclohexylamino)-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide
CID 144556416
N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 144713182
(E)-2-[N'-[4-(2-methoxypropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
CID 137208741

Frequently Asked Questions

What is the IUPAC name of (E)-2-[N'-[4-(hydroxymethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide?
The IUPAC name of (E)-2-[N'-[4-(hydroxymethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide (CID 137208749) is (E)-2-[N'-[4-(hydroxymethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide.
What is the SMILES notation for (E)-2-[N'-[4-(hydroxymethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide?
The canonical SMILES for (E)-2-[N'-[4-(hydroxymethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide is NC(=O)C(=C/NC1CCCOC1)/C(N)=N/c1ccc(CO)cc1.
What is the InChIKey of (E)-2-[N'-[4-(hydroxymethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide?
The InChIKey is SGZQQHYZUPFTHD-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H22N4O3/c17-15(20-12-5-3-11(9-21)4-6-12)14(16(18)22)8-19-13-2-1-7-23-10-13/h3-6,8,13,19,21H,1-2,7,9-10H2,(H2,17,20)(H2,18,22)/b14-8+.
What are the key properties of (E)-2-[N'-[4-(hydroxymethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide?
(E)-2-[N'-[4-(hydroxymethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide has a molecular weight of 318.38 g/mol, XLogP of 0.31, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[N'-[4-(hydroxymethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide is sourced from PubChem (CID 137208749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).