1-[[1-(4-methoxypiperidine-4-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride

C21H33ClN4O3 — CID 119761762

IUPAC1-[[1-(4-methoxypiperidine-4-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride
SMILESCOC1(C(=O)N2CCCC(CNC(=O)Nc3ccc(C)cc3)C2)CCNCC1.Cl
InChIInChI=1S/C21H32N4O3.ClH/c1-16-5-7-18(8-6-16)24-20(27)23-14-17-4-3-13-25(15-17)19(26)21(28-2)9-11-22-12-10-21;/h5-8,17,22H,3-4,9-15H2,1-2H3,(H2,23,24,27);1H
InChIKeyCGBFKJYMIROZJC-UHFFFAOYSA-N
MW424.97 g/mol
LogP2.55
Rot. Bonds5

About 1-[[1-(4-methoxypiperidine-4-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride

1-[[1-(4-methoxypiperidine-4-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride (PubChem CID 119761762) has the molecular formula C21H33ClN4O3 and a molecular weight of 424.97 g/mol. Its IUPAC name is 1-[[1-(4-methoxypiperidine-4-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[[1-(4-methoxypiperidine-4-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride
PubChem CID119761762
Molecular FormulaC21H33ClN4O3
Molecular Weight424.97 g/mol
Exact Mass424.22
IUPAC Name1-[[1-(4-methoxypiperidine-4-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride
SMILESCOC1(C(=O)N2CCCC(CNC(=O)Nc3ccc(C)cc3)C2)CCNCC1.Cl
InChIInChI=1S/C21H32N4O3.ClH/c1-16-5-7-18(8-6-16)24-20(27)23-14-17-4-3-13-25(15-17)19(26)21(28-2)9-11-22-12-10-21;/h5-8,17,22H,3-4,9-15H2,1-2H3,(H2,23,24,27);1H
InChIKeyCGBFKJYMIROZJC-UHFFFAOYSA-N
XLogP2.55
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.97
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)-3-[[1-(piperidine-4-carbonyl)piperidin-3-yl]methyl]urea
CID 119310828
1-[[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride
CID 119310819
1-(4-methoxypiperidine-4-carbonyl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119759309
1-(4-methoxypiperidine-4-carbonyl)-N-(5-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 119855248
1-(4-methylphenyl)-3-[[(3R)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]urea
CID 52513508
1-[[1-[5-(4-methoxyphenyl)-5-oxopentanoyl]piperidin-3-yl]methyl]-3-(4-methylphenyl)urea
CID 56508782
4-methoxy-N-(4-methylphenyl)piperidine-4-carboxamide;hydrochloride
CID 119670964
1-(4-methylphenyl)-3-[[(3S)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]urea
CID 52523350
1-(4-methylphenyl)-3-[[1-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperidin-3-yl]methyl]urea
CID 86888037
1-(azetidin-3-ylmethyl)-3-(4-methylphenyl)urea
CID 117235800
1-[[1-[3-(2-ethoxyphenyl)propanoyl]piperidin-3-yl]methyl]-3-(4-methylphenyl)urea
CID 51134750
3-[[(4-methylphenyl)carbamoylamino]methyl]-N-(2-methyl-3-thiophen-2-ylpropyl)piperidine-1-carboxamide
CID 166183031

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-methoxypiperidine-4-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride?
The IUPAC name of 1-[[1-(4-methoxypiperidine-4-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride (CID 119761762) is 1-[[1-(4-methoxypiperidine-4-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride.
What is the SMILES notation for 1-[[1-(4-methoxypiperidine-4-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride?
The canonical SMILES for 1-[[1-(4-methoxypiperidine-4-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride is COC1(C(=O)N2CCCC(CNC(=O)Nc3ccc(C)cc3)C2)CCNCC1.Cl.
What is the InChIKey of 1-[[1-(4-methoxypiperidine-4-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride?
The InChIKey is CGBFKJYMIROZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3.ClH/c1-16-5-7-18(8-6-16)24-20(27)23-14-17-4-3-13-25(15-17)19(26)21(28-2)9-11-22-12-10-21;/h5-8,17,22H,3-4,9-15H2,1-2H3,(H2,23,24,27);1H.
What are the key properties of 1-[[1-(4-methoxypiperidine-4-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride?
1-[[1-(4-methoxypiperidine-4-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride has a molecular weight of 424.97 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-methoxypiperidine-4-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride is sourced from PubChem (CID 119761762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).