3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-1-ethyl-1-(3-pyrrolidin-1-ylpropyl)urea

C19H39N5O — CID 119045555

IUPAC3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-1-ethyl-1-(3-pyrrolidin-1-ylpropyl)urea
SMILESCCN(CCCN1CCCC1)C(=O)NCCN1CCC(N(C)C)CC1
InChIInChI=1S/C19H39N5O/c1-4-24(14-7-13-22-11-5-6-12-22)19(25)20-10-17-23-15-8-18(9-16-23)21(2)3/h18H,4-17H2,1-3H3,(H,20,25)
InChIKeySHMVJNDOOLTBQU-UHFFFAOYSA-N
MW353.56 g/mol
LogP1.53
Rot. Bonds9

About 3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-1-ethyl-1-(3-pyrrolidin-1-ylpropyl)urea

3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-1-ethyl-1-(3-pyrrolidin-1-ylpropyl)urea (PubChem CID 119045555) has the molecular formula C19H39N5O and a molecular weight of 353.56 g/mol. Its IUPAC name is 3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-1-ethyl-1-(3-pyrrolidin-1-ylpropyl)urea.

Molecular Properties

Compound Name3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-1-ethyl-1-(3-pyrrolidin-1-ylpropyl)urea
PubChem CID119045555
Molecular FormulaC19H39N5O
Molecular Weight353.56 g/mol
Exact Mass353.32
IUPAC Name3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-1-ethyl-1-(3-pyrrolidin-1-ylpropyl)urea
SMILESCCN(CCCN1CCCC1)C(=O)NCCN1CCC(N(C)C)CC1
InChIInChI=1S/C19H39N5O/c1-4-24(14-7-13-22-11-5-6-12-22)19(25)20-10-17-23-15-8-18(9-16-23)21(2)3/h18H,4-17H2,1-3H3,(H,20,25)
InChIKeySHMVJNDOOLTBQU-UHFFFAOYSA-N
XLogP1.53
TPSA42.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.56
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-1-ethyl-1-(3-pyrrolidin-1-ylpropyl)urea?
The IUPAC name of 3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-1-ethyl-1-(3-pyrrolidin-1-ylpropyl)urea (CID 119045555) is 3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-1-ethyl-1-(3-pyrrolidin-1-ylpropyl)urea.
What is the SMILES notation for 3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-1-ethyl-1-(3-pyrrolidin-1-ylpropyl)urea?
The canonical SMILES for 3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-1-ethyl-1-(3-pyrrolidin-1-ylpropyl)urea is CCN(CCCN1CCCC1)C(=O)NCCN1CCC(N(C)C)CC1.
What is the InChIKey of 3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-1-ethyl-1-(3-pyrrolidin-1-ylpropyl)urea?
The InChIKey is SHMVJNDOOLTBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5O/c1-4-24(14-7-13-22-11-5-6-12-22)19(25)20-10-17-23-15-8-18(9-16-23)21(2)3/h18H,4-17H2,1-3H3,(H,20,25).
What are the key properties of 3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-1-ethyl-1-(3-pyrrolidin-1-ylpropyl)urea?
3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-1-ethyl-1-(3-pyrrolidin-1-ylpropyl)urea has a molecular weight of 353.56 g/mol, XLogP of 1.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-1-ethyl-1-(3-pyrrolidin-1-ylpropyl)urea is sourced from PubChem (CID 119045555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).