(E)-3-amino-N-[2-(4-benzyl-1-hydroxycyclohexyl)ethyl]-2-methanimidoylprop-2-enamide

C19H27N3O2 — CID 143476680

IUPAC(E)-3-amino-N-[2-(4-benzyl-1-hydroxycyclohexyl)ethyl]-2-methanimidoylprop-2-enamide
SMILES[H]/N=C/C(=C\N)C(=O)NCCC1(O)CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H27N3O2/c20-13-17(14-21)18(23)22-11-10-19(24)8-6-16(7-9-19)12-15-4-2-1-3-5-15/h1-5,13-14,16,20,24H,6-12,21H2,(H,22,23)/b17-14+,20-13+
InChIKeyUWGGMXGDQRIIMG-WHJGSLCXSA-N
MW329.44 g/mol
LogP2.15
Rot. Bonds7

About (E)-3-amino-N-[2-(4-benzyl-1-hydroxycyclohexyl)ethyl]-2-methanimidoylprop-2-enamide

(E)-3-amino-N-[2-(4-benzyl-1-hydroxycyclohexyl)ethyl]-2-methanimidoylprop-2-enamide (PubChem CID 143476680) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is (E)-3-amino-N-[2-(4-benzyl-1-hydroxycyclohexyl)ethyl]-2-methanimidoylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-N-[2-(4-benzyl-1-hydroxycyclohexyl)ethyl]-2-methanimidoylprop-2-enamide
PubChem CID143476680
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name(E)-3-amino-N-[2-(4-benzyl-1-hydroxycyclohexyl)ethyl]-2-methanimidoylprop-2-enamide
SMILES[H]/N=C/C(=C\N)C(=O)NCCC1(O)CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H27N3O2/c20-13-17(14-21)18(23)22-11-10-19(24)8-6-16(7-9-19)12-15-4-2-1-3-5-15/h1-5,13-14,16,20,24H,6-12,21H2,(H,22,23)/b17-14+,20-13+
InChIKeyUWGGMXGDQRIIMG-WHJGSLCXSA-N
XLogP2.15
TPSA99.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclopentylmethylbenzene;formamide
CID 174870384
2-[(3S)-3-benzyl-1-hydroxycyclopentyl]acetaldehyde;carbon dioxide
CID 160668693
2-(4-benzylpiperidin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide
CID 108506967
4-[[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]methyl]piperidine-1-carbaldehyde
CID 171500040
1-(aminomethyl)-4-benzyl-N,N-dimethylcyclohexan-1-amine
CID 20527639
2-(4-benzylpiperidin-1-yl)ethylcarbamic acid
CID 166653471
(4-benzylpiperidin-1-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 108989730
2-(4-benzylpiperidin-1-ium-1-yl)acetamide
CID 40636152
benzyl N-(spiro[2.5]octan-6-ylmethyl)carbamate
CID 71243330
2-[(1S)-1-(aminomethyl)-3-benzylcyclopentyl]acetic acid
CID 69439293
1-amino-N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]cyclohexane-1-carboxamide
CID 119320484
N-(2-aminoethyl)-2-(4-benzylpiperidin-1-yl)propanamide
CID 119383721

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-[2-(4-benzyl-1-hydroxycyclohexyl)ethyl]-2-methanimidoylprop-2-enamide?
The IUPAC name of (E)-3-amino-N-[2-(4-benzyl-1-hydroxycyclohexyl)ethyl]-2-methanimidoylprop-2-enamide (CID 143476680) is (E)-3-amino-N-[2-(4-benzyl-1-hydroxycyclohexyl)ethyl]-2-methanimidoylprop-2-enamide.
What is the SMILES notation for (E)-3-amino-N-[2-(4-benzyl-1-hydroxycyclohexyl)ethyl]-2-methanimidoylprop-2-enamide?
The canonical SMILES for (E)-3-amino-N-[2-(4-benzyl-1-hydroxycyclohexyl)ethyl]-2-methanimidoylprop-2-enamide is [H]/N=C/C(=C\N)C(=O)NCCC1(O)CCC(Cc2ccccc2)CC1.
What is the InChIKey of (E)-3-amino-N-[2-(4-benzyl-1-hydroxycyclohexyl)ethyl]-2-methanimidoylprop-2-enamide?
The InChIKey is UWGGMXGDQRIIMG-WHJGSLCXSA-N. The full InChI is InChI=1S/C19H27N3O2/c20-13-17(14-21)18(23)22-11-10-19(24)8-6-16(7-9-19)12-15-4-2-1-3-5-15/h1-5,13-14,16,20,24H,6-12,21H2,(H,22,23)/b17-14+,20-13+.
What are the key properties of (E)-3-amino-N-[2-(4-benzyl-1-hydroxycyclohexyl)ethyl]-2-methanimidoylprop-2-enamide?
(E)-3-amino-N-[2-(4-benzyl-1-hydroxycyclohexyl)ethyl]-2-methanimidoylprop-2-enamide has a molecular weight of 329.44 g/mol, XLogP of 2.15, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N-[2-(4-benzyl-1-hydroxycyclohexyl)ethyl]-2-methanimidoylprop-2-enamide is sourced from PubChem (CID 143476680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).