1-[[(3S,4R)-1-[(2-cyanophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea

C18H27N5O — CID 91920984

IUPAC1-[[(3S,4R)-1-[(2-cyanophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea
SMILESCNC(=O)NC[C@H]1CCN(Cc2ccccc2C#N)C[C@H]1N(C)C
InChIInChI=1S/C18H27N5O/c1-20-18(24)21-11-15-8-9-23(13-17(15)22(2)3)12-16-7-5-4-6-14(16)10-19/h4-7,15,17H,8-9,11-13H2,1-3H3,(H2,20,21,24)/t15-,17-/m1/s1
InChIKeyNJEKWMRDESQADR-NVXWUHKLSA-N
MW329.45 g/mol
LogP1.24
Rot. Bonds5

About 1-[[(3S,4R)-1-[(2-cyanophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea

1-[[(3S,4R)-1-[(2-cyanophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea (PubChem CID 91920984) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 1-[[(3S,4R)-1-[(2-cyanophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea.

Molecular Properties

Compound Name1-[[(3S,4R)-1-[(2-cyanophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea
PubChem CID91920984
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name1-[[(3S,4R)-1-[(2-cyanophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea
SMILESCNC(=O)NC[C@H]1CCN(Cc2ccccc2C#N)C[C@H]1N(C)C
InChIInChI=1S/C18H27N5O/c1-20-18(24)21-11-15-8-9-23(13-17(15)22(2)3)12-16-7-5-4-6-14(16)10-19/h4-7,15,17H,8-9,11-13H2,1-3H3,(H2,20,21,24)/t15-,17-/m1/s1
InChIKeyNJEKWMRDESQADR-NVXWUHKLSA-N
XLogP1.24
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,4R)-1-[(2-cyanophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea?
The IUPAC name of 1-[[(3S,4R)-1-[(2-cyanophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea (CID 91920984) is 1-[[(3S,4R)-1-[(2-cyanophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea.
What is the SMILES notation for 1-[[(3S,4R)-1-[(2-cyanophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea?
The canonical SMILES for 1-[[(3S,4R)-1-[(2-cyanophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea is CNC(=O)NC[C@H]1CCN(Cc2ccccc2C#N)C[C@H]1N(C)C.
What is the InChIKey of 1-[[(3S,4R)-1-[(2-cyanophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea?
The InChIKey is NJEKWMRDESQADR-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H27N5O/c1-20-18(24)21-11-15-8-9-23(13-17(15)22(2)3)12-16-7-5-4-6-14(16)10-19/h4-7,15,17H,8-9,11-13H2,1-3H3,(H2,20,21,24)/t15-,17-/m1/s1.
What are the key properties of 1-[[(3S,4R)-1-[(2-cyanophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea?
1-[[(3S,4R)-1-[(2-cyanophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea has a molecular weight of 329.45 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,4R)-1-[(2-cyanophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea is sourced from PubChem (CID 91920984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).