[3-[4-[4-(3-pyridin-3-ylprop-2-enoylamino)butyl]piperidine-1-carbonyl]phenyl] carbamate

C25H30N4O4 — CID 175007745

IUPAC[3-[4-[4-(3-pyridin-3-ylprop-2-enoylamino)butyl]piperidine-1-carbonyl]phenyl] carbamate
SMILESNC(=O)Oc1cccc(C(=O)N2CCC(CCCCNC(=O)C=Cc3cccnc3)CC2)c1
InChIInChI=1S/C25H30N4O4/c26-25(32)33-22-8-3-7-21(17-22)24(31)29-15-11-19(12-16-29)5-1-2-14-28-23(30)10-9-20-6-4-13-27-18-20/h3-4,6-10,13,17-19H,1-2,5,11-12,14-16H2,(H2,26,32)(H,28,30)
InChIKeyJOIYSJJTNLUSMV-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.39
Rot. Bonds9

About [3-[4-[4-(3-pyridin-3-ylprop-2-enoylamino)butyl]piperidine-1-carbonyl]phenyl] carbamate

[3-[4-[4-(3-pyridin-3-ylprop-2-enoylamino)butyl]piperidine-1-carbonyl]phenyl] carbamate (PubChem CID 175007745) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is [3-[4-[4-(3-pyridin-3-ylprop-2-enoylamino)butyl]piperidine-1-carbonyl]phenyl] carbamate.

Molecular Properties

Compound Name[3-[4-[4-(3-pyridin-3-ylprop-2-enoylamino)butyl]piperidine-1-carbonyl]phenyl] carbamate
PubChem CID175007745
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name[3-[4-[4-(3-pyridin-3-ylprop-2-enoylamino)butyl]piperidine-1-carbonyl]phenyl] carbamate
SMILESNC(=O)Oc1cccc(C(=O)N2CCC(CCCCNC(=O)C=Cc3cccnc3)CC2)c1
InChIInChI=1S/C25H30N4O4/c26-25(32)33-22-8-3-7-21(17-22)24(31)29-15-11-19(12-16-29)5-1-2-14-28-23(30)10-9-20-6-4-13-27-18-20/h3-4,6-10,13,17-19H,1-2,5,11-12,14-16H2,(H2,26,32)(H,28,30)
InChIKeyJOIYSJJTNLUSMV-UHFFFAOYSA-N
XLogP3.39
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide;hydrochloride
CID 146159435
N-[6-(1-benzoylpiperidin-4-yl)hexyl]-3-pyridin-3-ylprop-2-enamide
CID 68649734
(E)-N-[2-(1-benzoylpiperidin-4-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 10150273
(Z)-N-[2-(1-benzoylpiperidin-4-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 68649842
methyl 3-amino-5-[4-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butyl]piperidine-1-carbonyl]benzoate
CID 134458747
(E)-N-[4-(1-acetylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide
CID 10236764
(E)-N-[4-[1-[1-[3-amino-5-(1-hydroxyethenyl)phenyl]ethenyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 163468241
N-[4-(1-methylsulfonylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide
CID 54177071
(E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(3-nitrophenyl)prop-2-enamide
CID 52915387
N-[4-[1-(2-phenylethyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 54406074
(E)-3-(3-methoxyphenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide
CID 108924817
(E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide;7-benzyl-2,3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid
CID 44555179

Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-(3-pyridin-3-ylprop-2-enoylamino)butyl]piperidine-1-carbonyl]phenyl] carbamate?
The IUPAC name of [3-[4-[4-(3-pyridin-3-ylprop-2-enoylamino)butyl]piperidine-1-carbonyl]phenyl] carbamate (CID 175007745) is [3-[4-[4-(3-pyridin-3-ylprop-2-enoylamino)butyl]piperidine-1-carbonyl]phenyl] carbamate.
What is the SMILES notation for [3-[4-[4-(3-pyridin-3-ylprop-2-enoylamino)butyl]piperidine-1-carbonyl]phenyl] carbamate?
The canonical SMILES for [3-[4-[4-(3-pyridin-3-ylprop-2-enoylamino)butyl]piperidine-1-carbonyl]phenyl] carbamate is NC(=O)Oc1cccc(C(=O)N2CCC(CCCCNC(=O)C=Cc3cccnc3)CC2)c1.
What is the InChIKey of [3-[4-[4-(3-pyridin-3-ylprop-2-enoylamino)butyl]piperidine-1-carbonyl]phenyl] carbamate?
The InChIKey is JOIYSJJTNLUSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c26-25(32)33-22-8-3-7-21(17-22)24(31)29-15-11-19(12-16-29)5-1-2-14-28-23(30)10-9-20-6-4-13-27-18-20/h3-4,6-10,13,17-19H,1-2,5,11-12,14-16H2,(H2,26,32)(H,28,30).
What are the key properties of [3-[4-[4-(3-pyridin-3-ylprop-2-enoylamino)butyl]piperidine-1-carbonyl]phenyl] carbamate?
[3-[4-[4-(3-pyridin-3-ylprop-2-enoylamino)butyl]piperidine-1-carbonyl]phenyl] carbamate has a molecular weight of 450.54 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-(3-pyridin-3-ylprop-2-enoylamino)butyl]piperidine-1-carbonyl]phenyl] carbamate is sourced from PubChem (CID 175007745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).