trans-(1R,3R)-N-[(2-ethoxyphenyl)methyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide

C18H24N2O3 — CID 172890031

IUPACtrans-(1R,3R)-N-[(2-ethoxyphenyl)methyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide
SMILESC=CC(=O)N[C@@H]1CC[C@@H](C(=O)NCc2ccccc2OCC)C1
InChIInChI=1S/C18H24N2O3/c1-3-17(21)20-15-10-9-13(11-15)18(22)19-12-14-7-5-6-8-16(14)23-4-2/h3,5-8,13,15H,1,4,9-12H2,2H3,(H,19,22)(H,20,21)/t13-,15-/m1/s1
InChIKeyMKUKQPVICNXWDH-UKRRQHHQSA-N
MW316.40 g/mol
LogP2.17
Rot. Bonds7

About trans-(1R,3R)-N-[(2-ethoxyphenyl)methyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide

trans-(1R,3R)-N-[(2-ethoxyphenyl)methyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide (PubChem CID 172890031) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is trans-(1R,3R)-N-[(2-ethoxyphenyl)methyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-N-[(2-ethoxyphenyl)methyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide
PubChem CID172890031
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nametrans-(1R,3R)-N-[(2-ethoxyphenyl)methyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide
SMILESC=CC(=O)N[C@@H]1CC[C@@H](C(=O)NCc2ccccc2OCC)C1
InChIInChI=1S/C18H24N2O3/c1-3-17(21)20-15-10-9-13(11-15)18(22)19-12-14-7-5-6-8-16(14)23-4-2/h3,5-8,13,15H,1,4,9-12H2,2H3,(H,19,22)(H,20,21)/t13-,15-/m1/s1
InChIKeyMKUKQPVICNXWDH-UKRRQHHQSA-N
XLogP2.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-ethoxyphenyl)methylcarbamoylamino]-N-methylcyclohexane-1-carboxamide
CID 167769772
4-[(2-ethoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60809553
N-[(2-ethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 46775726
N-[(2-prop-2-enoxyphenyl)methyl]piperidine-4-carboxamide
CID 119323072
4-N-cyclohexyl-1-N-[(2-methoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109146102
(2S,4R)-N-[(2-ethoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 124587806
(2R,4R)-N-[(2-ethoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 124587807
N-[(2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 60565621
N-[(2-ethoxyphenyl)methyl]-2-methylpiperidine-1-carboxamide
CID 47376286
(2S,4S)-N-[(2-methoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 120616660
(1R,3R,4S)-4-hydroxy-3-methoxy-N-[(2-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 135102017
(3R)-1-[(2-chlorophenyl)methyl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide
CID 94023565

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-N-[(2-ethoxyphenyl)methyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-N-[(2-ethoxyphenyl)methyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide (CID 172890031) is trans-(1R,3R)-N-[(2-ethoxyphenyl)methyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-N-[(2-ethoxyphenyl)methyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-N-[(2-ethoxyphenyl)methyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide is C=CC(=O)N[C@@H]1CC[C@@H](C(=O)NCc2ccccc2OCC)C1.
What is the InChIKey of trans-(1R,3R)-N-[(2-ethoxyphenyl)methyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide?
The InChIKey is MKUKQPVICNXWDH-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-3-17(21)20-15-10-9-13(11-15)18(22)19-12-14-7-5-6-8-16(14)23-4-2/h3,5-8,13,15H,1,4,9-12H2,2H3,(H,19,22)(H,20,21)/t13-,15-/m1/s1.
What are the key properties of trans-(1R,3R)-N-[(2-ethoxyphenyl)methyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide?
trans-(1R,3R)-N-[(2-ethoxyphenyl)methyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide has a molecular weight of 316.40 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-N-[(2-ethoxyphenyl)methyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide is sourced from PubChem (CID 172890031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).