[1-(2-ethylphenyl)piperidin-4-yl]-pyrrol-1-ylcarbamic acid

C18H23N3O2 — CID 70414337

IUPAC[1-(2-ethylphenyl)piperidin-4-yl]-pyrrol-1-ylcarbamic acid
SMILESCCc1ccccc1N1CCC(N(C(=O)O)n2cccc2)CC1
InChIInChI=1S/C18H23N3O2/c1-2-15-7-3-4-8-17(15)19-13-9-16(10-14-19)21(18(22)23)20-11-5-6-12-20/h3-8,11-12,16H,2,9-10,13-14H2,1H3,(H,22,23)
InChIKeyKICHSDXDFZVHQC-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.34
Rot. Bonds4

About [1-(2-ethylphenyl)piperidin-4-yl]-pyrrol-1-ylcarbamic acid

[1-(2-ethylphenyl)piperidin-4-yl]-pyrrol-1-ylcarbamic acid (PubChem CID 70414337) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is [1-(2-ethylphenyl)piperidin-4-yl]-pyrrol-1-ylcarbamic acid.

Molecular Properties

Compound Name[1-(2-ethylphenyl)piperidin-4-yl]-pyrrol-1-ylcarbamic acid
PubChem CID70414337
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name[1-(2-ethylphenyl)piperidin-4-yl]-pyrrol-1-ylcarbamic acid
SMILESCCc1ccccc1N1CCC(N(C(=O)O)n2cccc2)CC1
InChIInChI=1S/C18H23N3O2/c1-2-15-7-3-4-8-17(15)19-13-9-16(10-14-19)21(18(22)23)20-11-5-6-12-20/h3-8,11-12,16H,2,9-10,13-14H2,1H3,(H,22,23)
InChIKeyKICHSDXDFZVHQC-UHFFFAOYSA-N
XLogP3.34
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2-ethylphenyl)piperidin-4-yl]methanol
CID 117027933
4-(2-ethylphenyl)piperazine-1-carboxamide
CID 70281213
N-[[2-(4-aminopiperidin-1-yl)phenyl]methyl]propanamide
CID 91462308
3-ethyl-4-(4-hydroxypiperidin-1-yl)benzoic acid
CID 174596498
N-phenyl-N-[1-[2-(piperazin-1-ylmethyl)phenyl]piperidin-4-yl]propanamide
CID 156786567
1-(2-ethylphenyl)-N-(2-methylpyrrol-1-yl)piperidin-4-amine
CID 70413421
2-[2-[4-[(2-amino-2-oxoethyl)amino]piperidin-1-yl]phenyl]acetic acid
CID 22615450
2-[2-[4-(2-aminoethylamino)piperidin-1-yl]phenyl]acetic acid
CID 70170914
1-(2-ethylphenyl)-2,4-dimethyl-6-oxopiperidine-3-carboxylic acid
CID 62302568
N-ethyl-1-(2-propylphenyl)piperidin-4-amine
CID 54963841
[1-(2-ethylphenyl)piperidin-4-yl]-(4-methoxyphenyl)methanol
CID 67899203
1-[1-(2-ethylphenyl)-3,3-dimethylpiperidin-4-yl]-N-methylmethanamine
CID 117025017

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethylphenyl)piperidin-4-yl]-pyrrol-1-ylcarbamic acid?
The IUPAC name of [1-(2-ethylphenyl)piperidin-4-yl]-pyrrol-1-ylcarbamic acid (CID 70414337) is [1-(2-ethylphenyl)piperidin-4-yl]-pyrrol-1-ylcarbamic acid.
What is the SMILES notation for [1-(2-ethylphenyl)piperidin-4-yl]-pyrrol-1-ylcarbamic acid?
The canonical SMILES for [1-(2-ethylphenyl)piperidin-4-yl]-pyrrol-1-ylcarbamic acid is CCc1ccccc1N1CCC(N(C(=O)O)n2cccc2)CC1.
What is the InChIKey of [1-(2-ethylphenyl)piperidin-4-yl]-pyrrol-1-ylcarbamic acid?
The InChIKey is KICHSDXDFZVHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-2-15-7-3-4-8-17(15)19-13-9-16(10-14-19)21(18(22)23)20-11-5-6-12-20/h3-8,11-12,16H,2,9-10,13-14H2,1H3,(H,22,23).
What are the key properties of [1-(2-ethylphenyl)piperidin-4-yl]-pyrrol-1-ylcarbamic acid?
[1-(2-ethylphenyl)piperidin-4-yl]-pyrrol-1-ylcarbamic acid has a molecular weight of 313.40 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethylphenyl)piperidin-4-yl]-pyrrol-1-ylcarbamic acid is sourced from PubChem (CID 70414337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).