[4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethyl-1-phenylmethoxycarbonylpiperidin-3-yl]-methylidyneazanium

C26H30FN6O3+ — CID 137127227

IUPAC[4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethyl-1-phenylmethoxycarbonylpiperidin-3-yl]-methylidyneazanium
SMILESC#[N+]C1(CC)CN(C(=O)OCc2ccccc2)CCC1NC=C(C(N)=O)/C(N)=N/c1ccc(F)cc1
InChIInChI=1S/C26H29FN6O3/c1-3-26(30-2)17-33(25(35)36-16-18-7-5-4-6-8-18)14-13-22(26)31-15-21(24(29)34)23(28)32-20-11-9-19(27)10-12-20/h2,4-12,15,22H,3,13-14,16-17H2,1H3,(H4-,28,29,31,32,34)/p+1
InChIKeyQDKZATGMZWAZAC-UHFFFAOYSA-O
MW493.56 g/mol
LogP3.30
Rot. Bonds8

About [4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethyl-1-phenylmethoxycarbonylpiperidin-3-yl]-methylidyneazanium

[4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethyl-1-phenylmethoxycarbonylpiperidin-3-yl]-methylidyneazanium (PubChem CID 137127227) has the molecular formula C26H30FN6O3+ and a molecular weight of 493.56 g/mol. Its IUPAC name is [4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethyl-1-phenylmethoxycarbonylpiperidin-3-yl]-methylidyneazanium.

Molecular Properties

Compound Name[4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethyl-1-phenylmethoxycarbonylpiperidin-3-yl]-methylidyneazanium
PubChem CID137127227
Molecular FormulaC26H30FN6O3+
Molecular Weight493.56 g/mol
Exact Mass493.24
IUPAC Name[4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethyl-1-phenylmethoxycarbonylpiperidin-3-yl]-methylidyneazanium
SMILESC#[N+]C1(CC)CN(C(=O)OCc2ccccc2)CCC1NC=C(C(N)=O)/C(N)=N/c1ccc(F)cc1
InChIInChI=1S/C26H29FN6O3/c1-3-26(30-2)17-33(25(35)36-16-18-7-5-4-6-8-18)14-13-22(26)31-15-21(24(29)34)23(28)32-20-11-9-19(27)10-12-20/h2,4-12,15,22H,3,13-14,16-17H2,1H3,(H4-,28,29,31,32,34)/p+1
InChIKeyQDKZATGMZWAZAC-UHFFFAOYSA-O
XLogP3.30
TPSA127.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.30
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'}

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Related Compounds

{2-(4-Amino-phenyl)-6-oxo-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,6-dihydro-pyrimidin-5-yl}-carbamic acid benzyl ester
CID 10098932
Benzyl (5R,7S)-1-(3-fluorophenyl)-4-imino-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 66789970
Benzyl 4-amino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
CID 67547569
benzyl (5S,7S)-4-amino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
CID 68080970
[2-fluoro-3-[4-(6-oxo-1H-pyridin-3-yl)piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 68309048
benzyl (5R,7R)-4-amino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
CID 91259554
3-Phenylpropyl 3-(2-aminopropyl)-4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]piperidine-1-carboxylate
CID 123843443
cyclohexyl (4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate
CID 137208693
2-phenylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate
CID 137208714
benzyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208723
benzyl N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-(1-oxobutan-2-ylamino)ethyl]pyrimidin-5-yl]carbamate
CID 141958791
methyl N-[3-carbamoyl-4-[4-(piperidin-1-ylmethyl)anilino]but-3-en-2-yl]-2,6-difluorobenzenecarboximidate
CID 143993493

Frequently Asked Questions

What is the IUPAC name of [4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethyl-1-phenylmethoxycarbonylpiperidin-3-yl]-methylidyneazanium?
The IUPAC name of [4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethyl-1-phenylmethoxycarbonylpiperidin-3-yl]-methylidyneazanium (CID 137127227) is [4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethyl-1-phenylmethoxycarbonylpiperidin-3-yl]-methylidyneazanium.
What is the SMILES notation for [4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethyl-1-phenylmethoxycarbonylpiperidin-3-yl]-methylidyneazanium?
The canonical SMILES for [4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethyl-1-phenylmethoxycarbonylpiperidin-3-yl]-methylidyneazanium is C#[N+]C1(CC)CN(C(=O)OCc2ccccc2)CCC1NC=C(C(N)=O)/C(N)=N/c1ccc(F)cc1.
What is the InChIKey of [4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethyl-1-phenylmethoxycarbonylpiperidin-3-yl]-methylidyneazanium?
The InChIKey is QDKZATGMZWAZAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29FN6O3/c1-3-26(30-2)17-33(25(35)36-16-18-7-5-4-6-8-18)14-13-22(26)31-15-21(24(29)34)23(28)32-20-11-9-19(27)10-12-20/h2,4-12,15,22H,3,13-14,16-17H2,1H3,(H4-,28,29,31,32,34)/p+1.
What are the key properties of [4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethyl-1-phenylmethoxycarbonylpiperidin-3-yl]-methylidyneazanium?
[4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethyl-1-phenylmethoxycarbonylpiperidin-3-yl]-methylidyneazanium has a molecular weight of 493.56 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethyl-1-phenylmethoxycarbonylpiperidin-3-yl]-methylidyneazanium is sourced from PubChem (CID 137127227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).