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

C17H26F2N4O — CID 91920992

IUPAC1-[[(3S,4R)-1-[(2,3-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea
SMILESCNC(=O)NC[C@H]1CCN(Cc2cccc(F)c2F)C[C@H]1N(C)C
InChIInChI=1S/C17H26F2N4O/c1-20-17(24)21-9-12-7-8-23(11-15(12)22(2)3)10-13-5-4-6-14(18)16(13)19/h4-6,12,15H,7-11H2,1-3H3,(H2,20,21,24)/t12-,15-/m1/s1
InChIKeyVEUYCYNKDYYQKT-IUODEOHRSA-N
MW340.42 g/mol
LogP1.65
Rot. Bonds5

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

1-[[(3S,4R)-1-[(2,3-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea (PubChem CID 91920992) has the molecular formula C17H26F2N4O and a molecular weight of 340.42 g/mol. Its IUPAC name is 1-[[(3S,4R)-1-[(2,3-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea.

Molecular Properties

Compound Name1-[[(3S,4R)-1-[(2,3-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea
PubChem CID91920992
Molecular FormulaC17H26F2N4O
Molecular Weight340.42 g/mol
Exact Mass340.21
IUPAC Name1-[[(3S,4R)-1-[(2,3-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea
SMILESCNC(=O)NC[C@H]1CCN(Cc2cccc(F)c2F)C[C@H]1N(C)C
InChIInChI=1S/C17H26F2N4O/c1-20-17(24)21-9-12-7-8-23(11-15(12)22(2)3)10-13-5-4-6-14(18)16(13)19/h4-6,12,15H,7-11H2,1-3H3,(H2,20,21,24)/t12-,15-/m1/s1
InChIKeyVEUYCYNKDYYQKT-IUODEOHRSA-N
XLogP1.65
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[(3S,4R)-1-[(2,3-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea with MolForge

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Related Compounds

Amperozide
CID 73333
Vestipitant
CID 9832383
Amperozide Hydrochloride
CID 73334
N-benzylpiperazine-1-carboxamide hydrochloride
CID 17400262
4-benzhydryl-N-butylpiperazine-1-carboxamide
CID 2809754
(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(piperidin-4-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11675645
4-benzhydryl-N-cyclohexylpiperazine-1-carboxamide
CID 1358608
N-benzyl-4-cyclopentylpiperazine-1-carboxamide
CID 40012125
(2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 24901492
1-(1-Benzyl-piperidin-4-yl)-5-methyl-4-phenyl-1,3-dihydro-imidazol-2-one
CID 9950165
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 44140365
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(methylamino)piperidine-1-carboxamide
CID 53320128

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,4R)-1-[(2,3-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea?
The IUPAC name of 1-[[(3S,4R)-1-[(2,3-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea (CID 91920992) is 1-[[(3S,4R)-1-[(2,3-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea.
What is the SMILES notation for 1-[[(3S,4R)-1-[(2,3-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea?
The canonical SMILES for 1-[[(3S,4R)-1-[(2,3-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea is CNC(=O)NC[C@H]1CCN(Cc2cccc(F)c2F)C[C@H]1N(C)C.
What is the InChIKey of 1-[[(3S,4R)-1-[(2,3-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea?
The InChIKey is VEUYCYNKDYYQKT-IUODEOHRSA-N. The full InChI is InChI=1S/C17H26F2N4O/c1-20-17(24)21-9-12-7-8-23(11-15(12)22(2)3)10-13-5-4-6-14(18)16(13)19/h4-6,12,15H,7-11H2,1-3H3,(H2,20,21,24)/t12-,15-/m1/s1.
What are the key properties of 1-[[(3S,4R)-1-[(2,3-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea?
1-[[(3S,4R)-1-[(2,3-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea has a molecular weight of 340.42 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,4R)-1-[(2,3-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea is sourced from PubChem (CID 91920992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).