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

C20H25N5O3 — CID 137208751

IUPAC(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCC1(c2ccc(/N=C(N)/C(=C\NC3COCCC3C#N)C(N)=O)cc2)COC1
InChIInChI=1S/C20H25N5O3/c1-20(11-28-12-20)14-2-4-15(5-3-14)25-18(22)16(19(23)26)9-24-17-10-27-7-6-13(17)8-21/h2-5,9,13,17,24H,6-7,10-12H2,1H3,(H2,22,25)(H2,23,26)/b16-9+
InChIKeyNGOSEOLPTGGCCJ-CXUHLZMHSA-N
MW383.45 g/mol
LogP0.85
Rot. Bonds6

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

(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137208751) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137208751
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCC1(c2ccc(/N=C(N)/C(=C\NC3COCCC3C#N)C(N)=O)cc2)COC1
InChIInChI=1S/C20H25N5O3/c1-20(11-28-12-20)14-2-4-15(5-3-14)25-18(22)16(19(23)26)9-24-17-10-27-7-6-13(17)8-21/h2-5,9,13,17,24H,6-7,10-12H2,1H3,(H2,22,25)(H2,23,26)/b16-9+
InChIKeyNGOSEOLPTGGCCJ-CXUHLZMHSA-N
XLogP0.85
TPSA135.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 50.85
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-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
CID 137208740
4-[[(3S)-3-(cyanomethyl)oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137288767
acetonitrile;acetylene;4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
CID 144713356
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-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 144713473
[amino-[4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]azanium
CID 144713481
4-[[(3R)-4-cyanooxan-3-yl]amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
CID 144713483
(E)-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
CID 144556549
N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 144713482
4-[[(3S)-3-(cyanomethyl)oxan-3-yl]amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
CID 147023308
(E)-2-[N'-[4-(2-methoxypropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
CID 137208741
(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-(4-cyanophenyl)carbamimidoyl]prop-2-enamide
CID 137208743

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]prop-2-enamide (CID 137208751) is (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]prop-2-enamide is CC1(c2ccc(/N=C(N)/C(=C\NC3COCCC3C#N)C(N)=O)cc2)COC1.
What is the InChIKey of (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is NGOSEOLPTGGCCJ-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-20(11-28-12-20)14-2-4-15(5-3-14)25-18(22)16(19(23)26)9-24-17-10-27-7-6-13(17)8-21/h2-5,9,13,17,24H,6-7,10-12H2,1H3,(H2,22,25)(H2,23,26)/b16-9+.
What are the key properties of (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 383.45 g/mol, XLogP of 0.85, 6 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-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137208751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).