1-tert-butyl-1-[4-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]phenyl]urea;hydrochloride

C26H37ClN4O2 — CID 70103958

IUPAC1-tert-butyl-1-[4-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]phenyl]urea;hydrochloride
SMILESCN(CCc1ccccc1)C1CCN(C(=O)c2ccc(N(C(N)=O)C(C)(C)C)cc2)CC1.Cl
InChIInChI=1S/C26H36N4O2.ClH/c1-26(2,3)30(25(27)32)23-12-10-21(11-13-23)24(31)29-18-15-22(16-19-29)28(4)17-14-20-8-6-5-7-9-20;/h5-13,22H,14-19H2,1-4H3,(H2,27,32);1H
InChIKeyYTOMJEZMHCVQML-UHFFFAOYSA-N
MW473.06 g/mol
LogP4.57
Rot. Bonds6

About 1-tert-butyl-1-[4-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]phenyl]urea;hydrochloride

1-tert-butyl-1-[4-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]phenyl]urea;hydrochloride (PubChem CID 70103958) has the molecular formula C26H37ClN4O2 and a molecular weight of 473.06 g/mol. Its IUPAC name is 1-tert-butyl-1-[4-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1-tert-butyl-1-[4-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]phenyl]urea;hydrochloride
PubChem CID70103958
Molecular FormulaC26H37ClN4O2
Molecular Weight473.06 g/mol
Exact Mass472.26
IUPAC Name1-tert-butyl-1-[4-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]phenyl]urea;hydrochloride
SMILESCN(CCc1ccccc1)C1CCN(C(=O)c2ccc(N(C(N)=O)C(C)(C)C)cc2)CC1.Cl
InChIInChI=1S/C26H36N4O2.ClH/c1-26(2,3)30(25(27)32)23-12-10-21(11-13-23)24(31)29-18-15-22(16-19-29)28(4)17-14-20-8-6-5-7-9-20;/h5-13,22H,14-19H2,1-4H3,(H2,27,32);1H
InChIKeyYTOMJEZMHCVQML-UHFFFAOYSA-N
XLogP4.57
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.06
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,3-trimethyl-3-[4-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]phenyl]urea;hydrochloride
CID 23285019
[4-(4-hydroxyphenyl)phenyl]-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone
CID 23284910
5-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 23284933
2-amino-1-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]ethanone;dihydrochloride
CID 23285133
2-(dimethylamino)-1-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]ethanone;dihydrochloride
CID 23285051
[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]-[4-(3-methylpyrazol-1-yl)phenyl]methanone
CID 23285129
[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(6-pyrrol-1-yl-3-pyridinyl)methanone
CID 23285008
[3,5-dimethyl-4-(propylamino)phenyl]-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone
CID 102052463
(4-aminophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone;hydrochloride
CID 119698759
(4-amino-2-chlorophenyl)-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone;oxalic acid
CID 23284988
1-tert-butyl-1-phenylurea
CID 19102233
[2-methoxy-3-methyl-6-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]phenyl]urea;hydrochloride
CID 70102481

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1-[4-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]phenyl]urea;hydrochloride?
The IUPAC name of 1-tert-butyl-1-[4-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]phenyl]urea;hydrochloride (CID 70103958) is 1-tert-butyl-1-[4-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]phenyl]urea;hydrochloride.
What is the SMILES notation for 1-tert-butyl-1-[4-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]phenyl]urea;hydrochloride?
The canonical SMILES for 1-tert-butyl-1-[4-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]phenyl]urea;hydrochloride is CN(CCc1ccccc1)C1CCN(C(=O)c2ccc(N(C(N)=O)C(C)(C)C)cc2)CC1.Cl.
What is the InChIKey of 1-tert-butyl-1-[4-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]phenyl]urea;hydrochloride?
The InChIKey is YTOMJEZMHCVQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2.ClH/c1-26(2,3)30(25(27)32)23-12-10-21(11-13-23)24(31)29-18-15-22(16-19-29)28(4)17-14-20-8-6-5-7-9-20;/h5-13,22H,14-19H2,1-4H3,(H2,27,32);1H.
What are the key properties of 1-tert-butyl-1-[4-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]phenyl]urea;hydrochloride?
1-tert-butyl-1-[4-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]phenyl]urea;hydrochloride has a molecular weight of 473.06 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-[4-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]phenyl]urea;hydrochloride is sourced from PubChem (CID 70103958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).