1-[1-(dimethylamino)-3-phenylpropan-2-yl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea

C23H40N4O — CID 55931996

IUPAC1-[1-(dimethylamino)-3-phenylpropan-2-yl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea
SMILESCC1CC(C)CN(CCCCNC(=O)NC(Cc2ccccc2)CN(C)C)C1
InChIInChI=1S/C23H40N4O/c1-19-14-20(2)17-27(16-19)13-9-8-12-24-23(28)25-22(18-26(3)4)15-21-10-6-5-7-11-21/h5-7,10-11,19-20,22H,8-9,12-18H2,1-4H3,(H2,24,25,28)
InChIKeyCRDIOKDRGZBNDM-UHFFFAOYSA-N
MW388.60 g/mol
LogP3.22
Rot. Bonds10

About 1-[1-(dimethylamino)-3-phenylpropan-2-yl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea

1-[1-(dimethylamino)-3-phenylpropan-2-yl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea (PubChem CID 55931996) has the molecular formula C23H40N4O and a molecular weight of 388.60 g/mol. Its IUPAC name is 1-[1-(dimethylamino)-3-phenylpropan-2-yl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea.

Molecular Properties

Compound Name1-[1-(dimethylamino)-3-phenylpropan-2-yl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea
PubChem CID55931996
Molecular FormulaC23H40N4O
Molecular Weight388.60 g/mol
Exact Mass388.32
IUPAC Name1-[1-(dimethylamino)-3-phenylpropan-2-yl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea
SMILESCC1CC(C)CN(CCCCNC(=O)NC(Cc2ccccc2)CN(C)C)C1
InChIInChI=1S/C23H40N4O/c1-19-14-20(2)17-27(16-19)13-9-8-12-24-23(28)25-22(18-26(3)4)15-21-10-6-5-7-11-21/h5-7,10-11,19-20,22H,8-9,12-18H2,1-4H3,(H2,24,25,28)
InChIKeyCRDIOKDRGZBNDM-UHFFFAOYSA-N
XLogP3.22
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.60
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]urea
CID 124628917
1-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]-3-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]urea
CID 124628915
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-(1-hydroxybutan-2-yl)urea
CID 110894449
N-[1-(dimethylamino)-3-phenylpropan-2-yl]-3-methylpiperidine-1-carboxamide
CID 60547159
1-benzyl-3-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]urea
CID 51952341
2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butylcarbamoylamino]propanediamide
CID 94050726
(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-phenylmethoxypropanamide
CID 98774084
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-hydroxy-2-phenylacetamide
CID 111432382
1-cyclopentyl-3-[1-(dimethylamino)-3-phenylpropan-2-yl]urea
CID 60544383
1-[1-(dimethylamino)-3-phenylpropan-2-yl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936634
1-[1-(dimethylamino)-3-phenylpropan-2-yl]-3-[(4-fluorophenyl)methyl]urea
CID 60544381
1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea
CID 55767047

Frequently Asked Questions

What is the IUPAC name of 1-[1-(dimethylamino)-3-phenylpropan-2-yl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea?
The IUPAC name of 1-[1-(dimethylamino)-3-phenylpropan-2-yl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea (CID 55931996) is 1-[1-(dimethylamino)-3-phenylpropan-2-yl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea.
What is the SMILES notation for 1-[1-(dimethylamino)-3-phenylpropan-2-yl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea?
The canonical SMILES for 1-[1-(dimethylamino)-3-phenylpropan-2-yl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea is CC1CC(C)CN(CCCCNC(=O)NC(Cc2ccccc2)CN(C)C)C1.
What is the InChIKey of 1-[1-(dimethylamino)-3-phenylpropan-2-yl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea?
The InChIKey is CRDIOKDRGZBNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O/c1-19-14-20(2)17-27(16-19)13-9-8-12-24-23(28)25-22(18-26(3)4)15-21-10-6-5-7-11-21/h5-7,10-11,19-20,22H,8-9,12-18H2,1-4H3,(H2,24,25,28).
What are the key properties of 1-[1-(dimethylamino)-3-phenylpropan-2-yl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea?
1-[1-(dimethylamino)-3-phenylpropan-2-yl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea has a molecular weight of 388.60 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(dimethylamino)-3-phenylpropan-2-yl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea is sourced from PubChem (CID 55931996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).