(E)-N-methoxy-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide

C26H32N2O2 — CID 161083592

IUPAC(E)-N-methoxy-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide
SMILESCONC(=O)/C=C/c1ccc(CN2CCC(C[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C26H32N2O2/c1-30-27-26(29)12-11-20-7-9-22(10-8-20)19-28-15-13-21(14-16-28)17-24-18-25(24)23-5-3-2-4-6-23/h2-12,21,24-25H,13-19H2,1H3,(H,27,29)/b12-11+/t24-,25+/m1/s1
InChIKeyKEAQHGBGFYMJQC-FOPYESIOSA-N
MW404.55 g/mol
LogP4.78
Rot. Bonds8

About (E)-N-methoxy-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide

(E)-N-methoxy-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide (PubChem CID 161083592) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is (E)-N-methoxy-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methoxy-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide
PubChem CID161083592
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name(E)-N-methoxy-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide
SMILESCONC(=O)/C=C/c1ccc(CN2CCC(C[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C26H32N2O2/c1-30-27-26(29)12-11-20-7-9-22(10-8-20)19-28-15-13-21(14-16-28)17-24-18-25(24)23-5-3-2-4-6-23/h2-12,21,24-25H,13-19H2,1H3,(H,27,29)/b12-11+/t24-,25+/m1/s1
InChIKeyKEAQHGBGFYMJQC-FOPYESIOSA-N
XLogP4.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-benzylsulfonyl-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide
CID 148741721
1-benzyl-4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidine
CID 173472767
(E)-N-(benzenesulfonyl)-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide;dihydrochloride
CID 129098226
(E)-3-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-(phosphanylmethylsulfonyl)prop-2-enamide
CID 129121949
(E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 15125273
(E)-3-[4-[(1-benzylpiperidin-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 175172599
methyl (E)-3-[4-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enoate
CID 129121262
(E)-3-phenyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 8544564
4-[2-[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]ethoxy]benzoic acid
CID 159855488
benzene;(E)-3-[4-[[4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]phenyl]-N-methyl-N-methylsulfanylprop-2-enamide
CID 145307580
3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909265
3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76908171

Frequently Asked Questions

What is the IUPAC name of (E)-N-methoxy-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-methoxy-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide (CID 161083592) is (E)-N-methoxy-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-methoxy-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-methoxy-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide is CONC(=O)/C=C/c1ccc(CN2CCC(C[C@@H]3C[C@H]3c3ccccc3)CC2)cc1.
What is the InChIKey of (E)-N-methoxy-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is KEAQHGBGFYMJQC-FOPYESIOSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-30-27-26(29)12-11-20-7-9-22(10-8-20)19-28-15-13-21(14-16-28)17-24-18-25(24)23-5-3-2-4-6-23/h2-12,21,24-25H,13-19H2,1H3,(H,27,29)/b12-11+/t24-,25+/m1/s1.
What are the key properties of (E)-N-methoxy-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide?
(E)-N-methoxy-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 404.55 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methoxy-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 161083592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).