prop-2-enyl 4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate

C18H22ClN3O4 — CID 130302528

IUPACprop-2-enyl 4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate
SMILESC=CCOC(=O)N1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1
InChIInChI=1S/C18H22ClN3O4/c1-2-8-26-18(24)22-6-3-11(4-7-22)21-17(23)13-10-14(19)15(20)12-5-9-25-16(12)13/h2,10-11H,1,3-9,20H2,(H,21,23)
InChIKeyTXFVVWBIEJVTIH-UHFFFAOYSA-N
MW379.84 g/mol
LogP2.37
Rot. Bonds4

About prop-2-enyl 4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate

prop-2-enyl 4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 130302528) has the molecular formula C18H22ClN3O4 and a molecular weight of 379.84 g/mol. Its IUPAC name is prop-2-enyl 4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate
PubChem CID130302528
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC Nameprop-2-enyl 4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate
SMILESC=CCOC(=O)N1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1
InChIInChI=1S/C18H22ClN3O4/c1-2-8-26-18(24)22-6-3-11(4-7-22)21-17(23)13-10-14(19)15(20)12-5-9-25-16(12)13/h2,10-11H,1,3-9,20H2,(H,21,23)
InChIKeyTXFVVWBIEJVTIH-UHFFFAOYSA-N
XLogP2.37
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze prop-2-enyl 4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-amino-5-chloro-N-[1-[3-(trideuterio(113C)methoxy)propyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 121225266
4-amino-5-chloro-N-[1-[3-(trideuteriomethoxy)propyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 162656583
4-[6-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidin-1-yl]hexanoylamino]butanoic acid
CID 157040581
5-amino-N-[1-(2-aminoethyl)piperidin-4-yl]-6-chloro-3,4-dihydro-2H-chromene-8-carboxamide
CID 19783274
4-amino-5-chloro-N-[1-(1-methoxypropyl)-1-oxidopiperidin-1-ium-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 88883107
4-amino-5-chloro-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dihydro-1-benzofuran-7-carboxamide;hydrochloride
CID 70071593
4-amino-5-chloro-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzofuran-7-carboxamide;hydrochloride
CID 70065587
4-amino-N-[1-(3-methoxypropyl)piperidin-4-yl]-5-methyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 123204755
4-amino-N-[(3S,4R)-1-(4-aminobutyl)-3-methoxypiperidin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-7-carboxamide
CID 54151467
prop-2-enyl (3R)-3-[(3-chlorobenzoyl)amino]pyrrolidine-1-carboxylate
CID 129047500
4-amino-5-chloro-N-[(3S,4R)-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 54178667
prop-2-enyl 4-(furan-2-carbonylamino)piperidine-1-carboxylate
CID 108559625

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of prop-2-enyl 4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate (CID 130302528) is prop-2-enyl 4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for prop-2-enyl 4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate is C=CCOC(=O)N1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1.
What is the InChIKey of prop-2-enyl 4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is TXFVVWBIEJVTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4/c1-2-8-26-18(24)22-6-3-11(4-7-22)21-17(23)13-10-14(19)15(20)12-5-9-25-16(12)13/h2,10-11H,1,3-9,20H2,(H,21,23).
What are the key properties of prop-2-enyl 4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate?
prop-2-enyl 4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 379.84 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 130302528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).