1-methyl-1-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-3-[(3R)-piperidin-3-yl]urea

C20H39N5O — CID 128829379

IUPAC1-methyl-1-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-3-[(3R)-piperidin-3-yl]urea
SMILESCN1CCC(N2CCC(CCN(C)C(=O)N[C@@H]3CCCNC3)CC2)CC1
InChIInChI=1S/C20H39N5O/c1-23-11-8-19(9-12-23)25-14-6-17(7-15-25)5-13-24(2)20(26)22-18-4-3-10-21-16-18/h17-19,21H,3-16H2,1-2H3,(H,22,26)/t18-/m1/s1
InChIKeyJZJJUYVPQPXLNB-GOSISDBHSA-N
MW365.57 g/mol
LogP1.58
Rot. Bonds5

About 1-methyl-1-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-3-[(3R)-piperidin-3-yl]urea

1-methyl-1-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-3-[(3R)-piperidin-3-yl]urea (PubChem CID 128829379) has the molecular formula C20H39N5O and a molecular weight of 365.57 g/mol. Its IUPAC name is 1-methyl-1-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-3-[(3R)-piperidin-3-yl]urea.

Molecular Properties

Compound Name1-methyl-1-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-3-[(3R)-piperidin-3-yl]urea
PubChem CID128829379
Molecular FormulaC20H39N5O
Molecular Weight365.57 g/mol
Exact Mass365.32
IUPAC Name1-methyl-1-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-3-[(3R)-piperidin-3-yl]urea
SMILESCN1CCC(N2CCC(CCN(C)C(=O)N[C@@H]3CCCNC3)CC2)CC1
InChIInChI=1S/C20H39N5O/c1-23-11-8-19(9-12-23)25-14-6-17(7-15-25)5-13-24(2)20(26)22-18-4-3-10-21-16-18/h17-19,21H,3-16H2,1-2H3,(H,22,26)/t18-/m1/s1
InChIKeyJZJJUYVPQPXLNB-GOSISDBHSA-N
XLogP1.58
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.57
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-3-[(3R)-piperidin-3-yl]urea?
The IUPAC name of 1-methyl-1-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-3-[(3R)-piperidin-3-yl]urea (CID 128829379) is 1-methyl-1-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-3-[(3R)-piperidin-3-yl]urea.
What is the SMILES notation for 1-methyl-1-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-3-[(3R)-piperidin-3-yl]urea?
The canonical SMILES for 1-methyl-1-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-3-[(3R)-piperidin-3-yl]urea is CN1CCC(N2CCC(CCN(C)C(=O)N[C@@H]3CCCNC3)CC2)CC1.
What is the InChIKey of 1-methyl-1-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-3-[(3R)-piperidin-3-yl]urea?
The InChIKey is JZJJUYVPQPXLNB-GOSISDBHSA-N. The full InChI is InChI=1S/C20H39N5O/c1-23-11-8-19(9-12-23)25-14-6-17(7-15-25)5-13-24(2)20(26)22-18-4-3-10-21-16-18/h17-19,21H,3-16H2,1-2H3,(H,22,26)/t18-/m1/s1.
What are the key properties of 1-methyl-1-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-3-[(3R)-piperidin-3-yl]urea?
1-methyl-1-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-3-[(3R)-piperidin-3-yl]urea has a molecular weight of 365.57 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-3-[(3R)-piperidin-3-yl]urea is sourced from PubChem (CID 128829379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).