3-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-1-(2-methoxyethyl)-1-propan-2-ylurea

C21H35N5O2 — CID 68941336

IUPAC3-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-1-(2-methoxyethyl)-1-propan-2-ylurea
SMILESCOCCN(C(=O)Nc1ccnc(N2CCN(C3CCCC3)CC2)c1)C(C)C
InChIInChI=1S/C21H35N5O2/c1-17(2)26(14-15-28-3)21(27)23-18-8-9-22-20(16-18)25-12-10-24(11-13-25)19-6-4-5-7-19/h8-9,16-17,19H,4-7,10-15H2,1-3H3,(H,22,23,27)
InChIKeyGKFCYONNACPNAC-UHFFFAOYSA-N
MW389.54 g/mol
LogP3.03
Rot. Bonds7

About 3-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-1-(2-methoxyethyl)-1-propan-2-ylurea

3-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-1-(2-methoxyethyl)-1-propan-2-ylurea (PubChem CID 68941336) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 3-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-1-(2-methoxyethyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name3-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-1-(2-methoxyethyl)-1-propan-2-ylurea
PubChem CID68941336
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC Name3-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-1-(2-methoxyethyl)-1-propan-2-ylurea
SMILESCOCCN(C(=O)Nc1ccnc(N2CCN(C3CCCC3)CC2)c1)C(C)C
InChIInChI=1S/C21H35N5O2/c1-17(2)26(14-15-28-3)21(27)23-18-8-9-22-20(16-18)25-12-10-24(11-13-25)19-6-4-5-7-19/h8-9,16-17,19H,4-7,10-15H2,1-3H3,(H,22,23,27)
InChIKeyGKFCYONNACPNAC-UHFFFAOYSA-N
XLogP3.03
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-1-(2-methoxyethyl)-1-propan-2-ylurea?
The IUPAC name of 3-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-1-(2-methoxyethyl)-1-propan-2-ylurea (CID 68941336) is 3-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-1-(2-methoxyethyl)-1-propan-2-ylurea.
What is the SMILES notation for 3-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-1-(2-methoxyethyl)-1-propan-2-ylurea?
The canonical SMILES for 3-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-1-(2-methoxyethyl)-1-propan-2-ylurea is COCCN(C(=O)Nc1ccnc(N2CCN(C3CCCC3)CC2)c1)C(C)C.
What is the InChIKey of 3-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-1-(2-methoxyethyl)-1-propan-2-ylurea?
The InChIKey is GKFCYONNACPNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-17(2)26(14-15-28-3)21(27)23-18-8-9-22-20(16-18)25-12-10-24(11-13-25)19-6-4-5-7-19/h8-9,16-17,19H,4-7,10-15H2,1-3H3,(H,22,23,27).
What are the key properties of 3-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-1-(2-methoxyethyl)-1-propan-2-ylurea?
3-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-1-(2-methoxyethyl)-1-propan-2-ylurea has a molecular weight of 389.54 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-1-(2-methoxyethyl)-1-propan-2-ylurea is sourced from PubChem (CID 68941336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).