trans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide

C14H18BrNO2 — CID 94798725

IUPACtrans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide
SMILESCCOCCNC(=O)[C@@H]1C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO2/c1-2-18-8-7-16-14(17)13-9-12(13)10-3-5-11(15)6-4-10/h3-6,12-13H,2,7-9H2,1H3,(H,16,17)/t12-,13+/m0/s1
InChIKeyMRMLSBIEFIWOPS-QWHCGFSZSA-N
MW312.21 g/mol
LogP2.71
Rot. Bonds6

About trans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide

trans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide (PubChem CID 94798725) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is trans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide
PubChem CID94798725
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Nametrans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide
SMILESCCOCCNC(=O)[C@@H]1C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO2/c1-2-18-8-7-16-14(17)13-9-12(13)10-3-5-11(15)6-4-10/h3-6,12-13H,2,7-9H2,1H3,(H,16,17)/t12-,13+/m0/s1
InChIKeyMRMLSBIEFIWOPS-QWHCGFSZSA-N
XLogP2.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 669924
2-(4-bromophenyl)-N-(3-isopropoxypropyl)acetamide
CID 2225812
2-(4-bromophenyl)-N-(2-methoxyethyl)acetamide
CID 2272264
(R,5Z,8Z,11Z,14Z)-19-(4-bromophenyl)-N-(1-hydroxypropan-2-yl)nonadeca-5,8,11,14-tetraenamide
CID 44563712
1-(4-bromophenyl)-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]cyclopentane-1-carboxamide
CID 53541752
2-(4-bromophenyl)-N-butylacetamide
CID 1728614
2-(4-bromophenyl)-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 4795244
2-(4-Bromo-benzyl)-4-methyl-pentanoic acid cyanomethyl-amide
CID 44393653
2-(4-bromophenyl)-N-hexylacetamide
CID 3140494
2-(4-bromophenyl)-N-ethylacetamide
CID 884783
ethyl N-[(4-bromophenyl)acetyl]glycinate
CID 4680721
4-(4-Bromophenyl)pyrrolidin-2-one
CID 49657889

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide (CID 94798725) is trans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide is CCOCCNC(=O)[C@@H]1C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of trans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide?
The InChIKey is MRMLSBIEFIWOPS-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-2-18-8-7-16-14(17)13-9-12(13)10-3-5-11(15)6-4-10/h3-6,12-13H,2,7-9H2,1H3,(H,16,17)/t12-,13+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide?
trans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide has a molecular weight of 312.21 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 94798725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).