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

C19H28N4O3 — CID 137208741

IUPAC(E)-2-[N'-[4-(2-methoxypropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
SMILESCOC(C)(C)c1ccc(/N=C(N)/C(=C\NC2CCCOC2)C(N)=O)cc1
InChIInChI=1S/C19H28N4O3/c1-19(2,25-3)13-6-8-14(9-7-13)23-17(20)16(18(21)24)11-22-15-5-4-10-26-12-15/h6-9,11,15,22H,4-5,10,12H2,1-3H3,(H2,20,23)(H2,21,24)/b16-11+
InChIKeyIGTNCXPHYHCBAW-LFIBNONCSA-N
MW360.46 g/mol
LogP1.69
Rot. Bonds7

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

(E)-2-[N'-[4-(2-methoxypropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide (PubChem CID 137208741) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is (E)-2-[N'-[4-(2-methoxypropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-[N'-[4-(2-methoxypropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
PubChem CID137208741
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name(E)-2-[N'-[4-(2-methoxypropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
SMILESCOC(C)(C)c1ccc(/N=C(N)/C(=C\NC2CCCOC2)C(N)=O)cc1
InChIInChI=1S/C19H28N4O3/c1-19(2,25-3)13-6-8-14(9-7-13)23-17(20)16(18(21)24)11-22-15-5-4-10-26-12-15/h6-9,11,15,22H,4-5,10,12H2,1-3H3,(H2,20,23)(H2,21,24)/b16-11+
InChIKeyIGTNCXPHYHCBAW-LFIBNONCSA-N
XLogP1.69
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.69
H-Bond Donors ≤ 53
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'}

Analyze (E)-2-[N'-[4-(2-methoxypropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-[[(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)-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
CID 144556549
(6E)-N,3-dimethyl-2-(4-morpholin-2-ylphenyl)imino-4,5-dihydro-3H-azocine-7-carboxamide
CID 123896225
(E)-2-[N'-[4-(hydroxymethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
CID 137208749
(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]prop-2-enamide
CID 137208751
(E)-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide;formonitrile
CID 144556548
formonitrile;(E)-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
CID 144556658
4-(cyclohexylamino)-2-oxo-N'-[3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)phenyl]-1H-pyridine-3-carboximidamide
CID 144712776

Frequently Asked Questions

What is the IUPAC name of (E)-2-[N'-[4-(2-methoxypropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide?
The IUPAC name of (E)-2-[N'-[4-(2-methoxypropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide (CID 137208741) is (E)-2-[N'-[4-(2-methoxypropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide.
What is the SMILES notation for (E)-2-[N'-[4-(2-methoxypropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide?
The canonical SMILES for (E)-2-[N'-[4-(2-methoxypropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide is COC(C)(C)c1ccc(/N=C(N)/C(=C\NC2CCCOC2)C(N)=O)cc1.
What is the InChIKey of (E)-2-[N'-[4-(2-methoxypropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide?
The InChIKey is IGTNCXPHYHCBAW-LFIBNONCSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-19(2,25-3)13-6-8-14(9-7-13)23-17(20)16(18(21)24)11-22-15-5-4-10-26-12-15/h6-9,11,15,22H,4-5,10,12H2,1-3H3,(H2,20,23)(H2,21,24)/b16-11+.
What are the key properties of (E)-2-[N'-[4-(2-methoxypropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide?
(E)-2-[N'-[4-(2-methoxypropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide has a molecular weight of 360.46 g/mol, XLogP of 1.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[N'-[4-(2-methoxypropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide is sourced from PubChem (CID 137208741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).