1-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[4-[[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoylamino]phenyl]methyl]phenyl]urea

C33H50N6O2 — CID 124924200

IUPAC1-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[4-[[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoylamino]phenyl]methyl]phenyl]urea
SMILESC[C@@H]1CCCCN1CCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCN3CCCC[C@H]3C)cc2)cc1
InChIInChI=1S/C33H50N6O2/c1-26-9-3-5-21-38(26)23-7-19-34-32(40)36-30-15-11-28(12-16-30)25-29-13-17-31(18-14-29)37-33(41)35-20-8-24-39-22-6-4-10-27(39)2/h11-18,26-27H,3-10,19-25H2,1-2H3,(H2,34,36,40)(H2,35,37,41)/t26-,27-/m1/s1
InChIKeyKVSODEOZJBNRSP-KAYWLYCHSA-N
MW562.80 g/mol
LogP6.05
Rot. Bonds12

About 1-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[4-[[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoylamino]phenyl]methyl]phenyl]urea

1-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[4-[[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoylamino]phenyl]methyl]phenyl]urea (PubChem CID 124924200) has the molecular formula C33H50N6O2 and a molecular weight of 562.80 g/mol. Its IUPAC name is 1-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[4-[[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoylamino]phenyl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[4-[[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoylamino]phenyl]methyl]phenyl]urea
PubChem CID124924200
Molecular FormulaC33H50N6O2
Molecular Weight562.80 g/mol
Exact Mass562.40
IUPAC Name1-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[4-[[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoylamino]phenyl]methyl]phenyl]urea
SMILESC[C@@H]1CCCCN1CCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCN3CCCC[C@H]3C)cc2)cc1
InChIInChI=1S/C33H50N6O2/c1-26-9-3-5-21-38(26)23-7-19-34-32(40)36-30-15-11-28(12-16-30)25-29-13-17-31(18-14-29)37-33(41)35-20-8-24-39-22-6-4-10-27(39)2/h11-18,26-27H,3-10,19-25H2,1-2H3,(H2,34,36,40)(H2,35,37,41)/t26-,27-/m1/s1
InChIKeyKVSODEOZJBNRSP-KAYWLYCHSA-N
XLogP6.05
TPSA88.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.80
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[4-[[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoylamino]phenyl]methyl]phenyl]urea with MolForge

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Related Compounds

1-(4-aminophenyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 43468974
1-(3-methylphenyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 51244180
ethyl N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]carbamate
CID 9473918
methyl N-[4-[[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111370109
3-[(2R)-2-methylpiperidin-1-yl]-N-[[4-[[3-[(2R)-2-methylpiperidin-1-yl]propylamino]methyl]phenyl]methyl]propan-1-amine
CID 71451639
3-[(2S)-2-methylpiperidin-1-yl]-N-[[4-[[3-[(2S)-2-methylpiperidin-1-yl]propylamino]methyl]phenyl]methyl]propan-1-amine
CID 71455186
4-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]butanoic acid
CID 61183703
2-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]-N-methylacetamide
CID 125171086
N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 60668475
N-[3-(2-methylpiperidin-1-yl)propyl]cyclopropanecarboxamide
CID 60668524
1-(1-ethylpyrazol-4-yl)-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]urea
CID 94145583
N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 9473547

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[4-[[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoylamino]phenyl]methyl]phenyl]urea?
The IUPAC name of 1-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[4-[[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoylamino]phenyl]methyl]phenyl]urea (CID 124924200) is 1-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[4-[[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoylamino]phenyl]methyl]phenyl]urea.
What is the SMILES notation for 1-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[4-[[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoylamino]phenyl]methyl]phenyl]urea?
The canonical SMILES for 1-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[4-[[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoylamino]phenyl]methyl]phenyl]urea is C[C@@H]1CCCCN1CCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCN3CCCC[C@H]3C)cc2)cc1.
What is the InChIKey of 1-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[4-[[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoylamino]phenyl]methyl]phenyl]urea?
The InChIKey is KVSODEOZJBNRSP-KAYWLYCHSA-N. The full InChI is InChI=1S/C33H50N6O2/c1-26-9-3-5-21-38(26)23-7-19-34-32(40)36-30-15-11-28(12-16-30)25-29-13-17-31(18-14-29)37-33(41)35-20-8-24-39-22-6-4-10-27(39)2/h11-18,26-27H,3-10,19-25H2,1-2H3,(H2,34,36,40)(H2,35,37,41)/t26-,27-/m1/s1.
What are the key properties of 1-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[4-[[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoylamino]phenyl]methyl]phenyl]urea?
1-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[4-[[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoylamino]phenyl]methyl]phenyl]urea has a molecular weight of 562.80 g/mol, XLogP of 6.05, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[4-[[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoylamino]phenyl]methyl]phenyl]urea is sourced from PubChem (CID 124924200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).