2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenoxy]ethylcarbamic acid

C20H21N5O4 — CID 146484137

IUPAC2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenoxy]ethylcarbamic acid
SMILESN#Cc1ccc(N2CCN(C(=O)c3cccc(OCCNC(=O)O)c3)CC2)nc1
InChIInChI=1S/C20H21N5O4/c21-13-15-4-5-18(23-14-15)24-7-9-25(10-8-24)19(26)16-2-1-3-17(12-16)29-11-6-22-20(27)28/h1-5,12,14,22H,6-11H2,(H,27,28)
InChIKeyAAEBJVMMQYZKKD-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.56
Rot. Bonds6

About 2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenoxy]ethylcarbamic acid

2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenoxy]ethylcarbamic acid (PubChem CID 146484137) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenoxy]ethylcarbamic acid.

Molecular Properties

Compound Name2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenoxy]ethylcarbamic acid
PubChem CID146484137
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenoxy]ethylcarbamic acid
SMILESN#Cc1ccc(N2CCN(C(=O)c3cccc(OCCNC(=O)O)c3)CC2)nc1
InChIInChI=1S/C20H21N5O4/c21-13-15-4-5-18(23-14-15)24-7-9-25(10-8-24)19(26)16-2-1-3-17(12-16)29-11-6-22-20(27)28/h1-5,12,14,22H,6-11H2,(H,27,28)
InChIKeyAAEBJVMMQYZKKD-UHFFFAOYSA-N
XLogP1.56
TPSA118.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(5-cyano-2-pyridinyl)-N-(2-phenoxyethyl)piperidine-4-carboxamide
CID 16597727
6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 34010287
6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 60505849
6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 31662337
[(Z)-2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]-1-(2-methyl-5-phenoxyphenyl)ethenyl] formate
CID 169219872
6-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 10025889
[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone
CID 4955546
6-[4-[3-[2-[[(3S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]methoxy]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146219594
6-[4-[3-[2-[[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]methoxy]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146218996
6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 110420683
3-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile
CID 122342900
6-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 122047879

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenoxy]ethylcarbamic acid?
The IUPAC name of 2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenoxy]ethylcarbamic acid (CID 146484137) is 2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenoxy]ethylcarbamic acid.
What is the SMILES notation for 2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenoxy]ethylcarbamic acid?
The canonical SMILES for 2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenoxy]ethylcarbamic acid is N#Cc1ccc(N2CCN(C(=O)c3cccc(OCCNC(=O)O)c3)CC2)nc1.
What is the InChIKey of 2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenoxy]ethylcarbamic acid?
The InChIKey is AAEBJVMMQYZKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c21-13-15-4-5-18(23-14-15)24-7-9-25(10-8-24)19(26)16-2-1-3-17(12-16)29-11-6-22-20(27)28/h1-5,12,14,22H,6-11H2,(H,27,28).
What are the key properties of 2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenoxy]ethylcarbamic acid?
2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenoxy]ethylcarbamic acid has a molecular weight of 395.42 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenoxy]ethylcarbamic acid is sourced from PubChem (CID 146484137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).