(E)-3-[[(3R,4R)-3-amino-1-(2-pyrrolidin-1-ylethoxymethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

C22H34FN7O2 — CID 137208708

IUPAC(E)-3-[[(3R,4R)-3-amino-1-(2-pyrrolidin-1-ylethoxymethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESNC(=O)C(=C/N[C@@H]1CCN(COCCN2CCCC2)C[C@H]1N)/C(N)=N/c1ccc(F)cc1
InChIInChI=1S/C22H34FN7O2/c23-16-3-5-17(6-4-16)28-21(25)18(22(26)31)13-27-20-7-10-30(14-19(20)24)15-32-12-11-29-8-1-2-9-29/h3-6,13,19-20,27H,1-2,7-12,14-15,24H2,(H2,25,28)(H2,26,31)/b18-13+/t19-,20-/m1/s1
InChIKeyWNWCLNVGCXSYET-GYIWHJPNSA-N
MW447.56 g/mol
LogP0.24
Rot. Bonds10

About (E)-3-[[(3R,4R)-3-amino-1-(2-pyrrolidin-1-ylethoxymethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

(E)-3-[[(3R,4R)-3-amino-1-(2-pyrrolidin-1-ylethoxymethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (PubChem CID 137208708) has the molecular formula C22H34FN7O2 and a molecular weight of 447.56 g/mol. Its IUPAC name is (E)-3-[[(3R,4R)-3-amino-1-(2-pyrrolidin-1-ylethoxymethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(3R,4R)-3-amino-1-(2-pyrrolidin-1-ylethoxymethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
PubChem CID137208708
Molecular FormulaC22H34FN7O2
Molecular Weight447.56 g/mol
Exact Mass447.28
IUPAC Name(E)-3-[[(3R,4R)-3-amino-1-(2-pyrrolidin-1-ylethoxymethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESNC(=O)C(=C/N[C@@H]1CCN(COCCN2CCCC2)C[C@H]1N)/C(N)=N/c1ccc(F)cc1
InChIInChI=1S/C22H34FN7O2/c23-16-3-5-17(6-4-16)28-21(25)18(22(26)31)13-27-20-7-10-30(14-19(20)24)15-32-12-11-29-8-1-2-9-29/h3-6,13,19-20,27H,1-2,7-12,14-15,24H2,(H2,25,28)(H2,26,31)/b18-13+/t19-,20-/m1/s1
InChIKeyWNWCLNVGCXSYET-GYIWHJPNSA-N
XLogP0.24
TPSA135.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

N-[2-(dimethylamino)ethyl]-9-[1-(4-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxamide
CID 118709714
N-[2-(dimethylamino)ethyl]-9-[1-(3-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxamide
CID 118709715
N-[2-(dimethylamino)ethyl]-9-[1-(2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxamide
CID 118709716
(E)-3-(cyclohexylamino)-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137176667
(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[(1S,2S)-2-(methylideneamino)cyclohexyl]amino]prop-2-enamide
CID 137176808
cyclohexyl (4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate
CID 137208693
oxetan-3-yl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208695
2-methylpropyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208696
(1-methylpiperidin-4-yl)methyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208703
oxolan-3-yl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208706
2-pyrrolidin-1-ylethyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208707
(E)-3-[[(3R,4R)-3-amino-1-[(2,2-difluoro-3-hydroxypropoxy)methyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137208712

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(3R,4R)-3-amino-1-(2-pyrrolidin-1-ylethoxymethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(3R,4R)-3-amino-1-(2-pyrrolidin-1-ylethoxymethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (CID 137208708) is (E)-3-[[(3R,4R)-3-amino-1-(2-pyrrolidin-1-ylethoxymethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(3R,4R)-3-amino-1-(2-pyrrolidin-1-ylethoxymethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(3R,4R)-3-amino-1-(2-pyrrolidin-1-ylethoxymethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is NC(=O)C(=C/N[C@@H]1CCN(COCCN2CCCC2)C[C@H]1N)/C(N)=N/c1ccc(F)cc1.
What is the InChIKey of (E)-3-[[(3R,4R)-3-amino-1-(2-pyrrolidin-1-ylethoxymethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The InChIKey is WNWCLNVGCXSYET-GYIWHJPNSA-N. The full InChI is InChI=1S/C22H34FN7O2/c23-16-3-5-17(6-4-16)28-21(25)18(22(26)31)13-27-20-7-10-30(14-19(20)24)15-32-12-11-29-8-1-2-9-29/h3-6,13,19-20,27H,1-2,7-12,14-15,24H2,(H2,25,28)(H2,26,31)/b18-13+/t19-,20-/m1/s1.
What are the key properties of (E)-3-[[(3R,4R)-3-amino-1-(2-pyrrolidin-1-ylethoxymethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
(E)-3-[[(3R,4R)-3-amino-1-(2-pyrrolidin-1-ylethoxymethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide has a molecular weight of 447.56 g/mol, XLogP of 0.24, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(3R,4R)-3-amino-1-(2-pyrrolidin-1-ylethoxymethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137208708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).