1,1-diethyl-3-(4-phenylpiperidin-4-yl)urea;N-methyl-N-(4-phenylpiperidin-4-yl)pyrrolidine-1-carboxamide

C33H50N6O2 — CID 159819805

IUPAC1,1-diethyl-3-(4-phenylpiperidin-4-yl)urea;N-methyl-N-(4-phenylpiperidin-4-yl)pyrrolidine-1-carboxamide
SMILESCCN(CC)C(=O)NC1(c2ccccc2)CCNCC1.CN(C(=O)N1CCCC1)C1(c2ccccc2)CCNCC1
InChIInChI=1S/C17H25N3O.C16H25N3O/c1-19(16(21)20-13-5-6-14-20)17(9-11-18-12-10-17)15-7-3-2-4-8-15;1-3-19(4-2)15(20)18-16(10-12-17-13-11-16)14-8-6-5-7-9-14/h2-4,7-8,18H,5-6,9-14H2,1H3;5-9,17H,3-4,10-13H2,1-2H3,(H,18,20)
InChIKeyNMBXSHURBUZGSD-UHFFFAOYSA-N
MW562.80 g/mol
LogP4.73
Rot. Bonds6

About 1,1-diethyl-3-(4-phenylpiperidin-4-yl)urea;N-methyl-N-(4-phenylpiperidin-4-yl)pyrrolidine-1-carboxamide

1,1-diethyl-3-(4-phenylpiperidin-4-yl)urea;N-methyl-N-(4-phenylpiperidin-4-yl)pyrrolidine-1-carboxamide (PubChem CID 159819805) has the molecular formula C33H50N6O2 and a molecular weight of 562.80 g/mol. Its IUPAC name is 1,1-diethyl-3-(4-phenylpiperidin-4-yl)urea;N-methyl-N-(4-phenylpiperidin-4-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name1,1-diethyl-3-(4-phenylpiperidin-4-yl)urea;N-methyl-N-(4-phenylpiperidin-4-yl)pyrrolidine-1-carboxamide
PubChem CID159819805
Molecular FormulaC33H50N6O2
Molecular Weight562.80 g/mol
Exact Mass562.40
IUPAC Name1,1-diethyl-3-(4-phenylpiperidin-4-yl)urea;N-methyl-N-(4-phenylpiperidin-4-yl)pyrrolidine-1-carboxamide
SMILESCCN(CC)C(=O)NC1(c2ccccc2)CCNCC1.CN(C(=O)N1CCCC1)C1(c2ccccc2)CCNCC1
InChIInChI=1S/C17H25N3O.C16H25N3O/c1-19(16(21)20-13-5-6-14-20)17(9-11-18-12-10-17)15-7-3-2-4-8-15;1-3-19(4-2)15(20)18-16(10-12-17-13-11-16)14-8-6-5-7-9-14/h2-4,7-8,18H,5-6,9-14H2,1H3;5-9,17H,3-4,10-13H2,1-2H3,(H,18,20)
InChIKeyNMBXSHURBUZGSD-UHFFFAOYSA-N
XLogP4.73
TPSA79.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.80
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-diethyl-3-(1-phenylcyclopropyl)urea
CID 110445142
1,1-diethyl-3-(4-methylpiperidin-4-yl)urea
CID 114696676
1,1-dimethyl-3-(1-phenylcyclopropyl)urea
CID 11217964
N,N-diethyl-4-phenylpiperidine-4-carboxamide
CID 22361711
1,1-diethyl-3-[1-(4-methoxyphenyl)cyclopropyl]urea
CID 113215626
N-methyl-N-(4-phenylpiperidin-4-yl)acetamide;phenylmethanesulfonic acid
CID 159100638
1-methyl-1-phenyl-3-(1-phenylcyclobutyl)urea
CID 110469555
methyl 2-[methyl-[(1-phenylcyclopropyl)carbamoyl]amino]acetate
CID 110490764
N-(1-phenylcyclobutyl)piperidine-4-carboxamide
CID 110482320
4-chloro-N-(4-phenylpiperidin-4-yl)butanamide;hydrochloride
CID 142638824
2-chloro-N-methyl-N-(1-phenylcyclopropyl)acetamide
CID 166430545
methyl-(4-pyridin-4-ylpiperidin-4-yl)carbamic acid
CID 68632651

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-(4-phenylpiperidin-4-yl)urea;N-methyl-N-(4-phenylpiperidin-4-yl)pyrrolidine-1-carboxamide?
The IUPAC name of 1,1-diethyl-3-(4-phenylpiperidin-4-yl)urea;N-methyl-N-(4-phenylpiperidin-4-yl)pyrrolidine-1-carboxamide (CID 159819805) is 1,1-diethyl-3-(4-phenylpiperidin-4-yl)urea;N-methyl-N-(4-phenylpiperidin-4-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 1,1-diethyl-3-(4-phenylpiperidin-4-yl)urea;N-methyl-N-(4-phenylpiperidin-4-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for 1,1-diethyl-3-(4-phenylpiperidin-4-yl)urea;N-methyl-N-(4-phenylpiperidin-4-yl)pyrrolidine-1-carboxamide is CCN(CC)C(=O)NC1(c2ccccc2)CCNCC1.CN(C(=O)N1CCCC1)C1(c2ccccc2)CCNCC1.
What is the InChIKey of 1,1-diethyl-3-(4-phenylpiperidin-4-yl)urea;N-methyl-N-(4-phenylpiperidin-4-yl)pyrrolidine-1-carboxamide?
The InChIKey is NMBXSHURBUZGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O.C16H25N3O/c1-19(16(21)20-13-5-6-14-20)17(9-11-18-12-10-17)15-7-3-2-4-8-15;1-3-19(4-2)15(20)18-16(10-12-17-13-11-16)14-8-6-5-7-9-14/h2-4,7-8,18H,5-6,9-14H2,1H3;5-9,17H,3-4,10-13H2,1-2H3,(H,18,20).
What are the key properties of 1,1-diethyl-3-(4-phenylpiperidin-4-yl)urea;N-methyl-N-(4-phenylpiperidin-4-yl)pyrrolidine-1-carboxamide?
1,1-diethyl-3-(4-phenylpiperidin-4-yl)urea;N-methyl-N-(4-phenylpiperidin-4-yl)pyrrolidine-1-carboxamide has a molecular weight of 562.80 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-(4-phenylpiperidin-4-yl)urea;N-methyl-N-(4-phenylpiperidin-4-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 159819805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).