trans-(1R,2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]cycloheptane-1-carboxamide

C18H26N2O2 — CID 99633719

IUPACtrans-(1R,2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]cycloheptane-1-carboxamide
SMILESNC(=O)[C@@H]1CCCCC[C@H]1NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C18H26N2O2/c19-18(21)15-4-2-1-3-5-16(15)20-10-8-13-6-7-17-14(12-13)9-11-22-17/h6-7,12,15-16,20H,1-5,8-11H2,(H2,19,21)/t15-,16-/m1/s1
InChIKeyJYKASIINRRBUAP-HZPDHXFCSA-N
MW302.42 g/mol
LogP2.19
Rot. Bonds5

About trans-(1R,2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]cycloheptane-1-carboxamide

trans-(1R,2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]cycloheptane-1-carboxamide (PubChem CID 99633719) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is trans-(1R,2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]cycloheptane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]cycloheptane-1-carboxamide
PubChem CID99633719
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Nametrans-(1R,2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]cycloheptane-1-carboxamide
SMILESNC(=O)[C@@H]1CCCCC[C@H]1NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C18H26N2O2/c19-18(21)15-4-2-1-3-5-16(15)20-10-8-13-6-7-17-14(12-13)9-11-22-17/h6-7,12,15-16,20H,1-5,8-11H2,(H2,19,21)/t15-,16-/m1/s1
InChIKeyJYKASIINRRBUAP-HZPDHXFCSA-N
XLogP2.19
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]cyclohexyl]methanol
CID 104934379
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidine-3-carboxamide
CID 106779284
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methoxycyclopentan-1-amine
CID 65446730
1-cyclohexyl-4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-one
CID 114974294
2-(3,4-dihydro-2H-chromen-6-yl)ethylurea
CID 115168538
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]oxan-3-amine
CID 65447112
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,1-dioxothian-4-amine
CID 65431787
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylpiperidin-4-amine
CID 65431601
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]ethyl carbamate
CID 83210158
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,2-dimethylcyclopentan-1-amine
CID 79870440
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea
CID 95935146
N-cyclopentyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)acetamide
CID 71933671

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]cycloheptane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]cycloheptane-1-carboxamide (CID 99633719) is trans-(1R,2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]cycloheptane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]cycloheptane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]cycloheptane-1-carboxamide is NC(=O)[C@@H]1CCCCC[C@H]1NCCc1ccc2c(c1)CCO2.
What is the InChIKey of trans-(1R,2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]cycloheptane-1-carboxamide?
The InChIKey is JYKASIINRRBUAP-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H26N2O2/c19-18(21)15-4-2-1-3-5-16(15)20-10-8-13-6-7-17-14(12-13)9-11-22-17/h6-7,12,15-16,20H,1-5,8-11H2,(H2,19,21)/t15-,16-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]cycloheptane-1-carboxamide?
trans-(1R,2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]cycloheptane-1-carboxamide has a molecular weight of 302.42 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]cycloheptane-1-carboxamide is sourced from PubChem (CID 99633719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).