1,1-dimethyl-3-[4-[2-[(2-naphthalen-1-ylcyclopropyl)methylamino]ethyl]cyclohexyl]urea

C25H35N3O — CID 164624917

IUPAC1,1-dimethyl-3-[4-[2-[(2-naphthalen-1-ylcyclopropyl)methylamino]ethyl]cyclohexyl]urea
SMILESCN(C)C(=O)NC1CCC(CCNCC2CC2c2cccc3ccccc23)CC1
InChIInChI=1S/C25H35N3O/c1-28(2)25(29)27-21-12-10-18(11-13-21)14-15-26-17-20-16-24(20)23-9-5-7-19-6-3-4-8-22(19)23/h3-9,18,20-21,24,26H,10-17H2,1-2H3,(H,27,29)
InChIKeyIHASGYIIIJIUCC-UHFFFAOYSA-N
MW393.58 g/mol
LogP4.75
Rot. Bonds7

About 1,1-dimethyl-3-[4-[2-[(2-naphthalen-1-ylcyclopropyl)methylamino]ethyl]cyclohexyl]urea

1,1-dimethyl-3-[4-[2-[(2-naphthalen-1-ylcyclopropyl)methylamino]ethyl]cyclohexyl]urea (PubChem CID 164624917) has the molecular formula C25H35N3O and a molecular weight of 393.58 g/mol. Its IUPAC name is 1,1-dimethyl-3-[4-[2-[(2-naphthalen-1-ylcyclopropyl)methylamino]ethyl]cyclohexyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[4-[2-[(2-naphthalen-1-ylcyclopropyl)methylamino]ethyl]cyclohexyl]urea
PubChem CID164624917
Molecular FormulaC25H35N3O
Molecular Weight393.58 g/mol
Exact Mass393.28
IUPAC Name1,1-dimethyl-3-[4-[2-[(2-naphthalen-1-ylcyclopropyl)methylamino]ethyl]cyclohexyl]urea
SMILESCN(C)C(=O)NC1CCC(CCNCC2CC2c2cccc3ccccc23)CC1
InChIInChI=1S/C25H35N3O/c1-28(2)25(29)27-21-12-10-18(11-13-21)14-15-26-17-20-16-24(20)23-9-5-7-19-6-3-4-8-22(19)23/h3-9,18,20-21,24,26H,10-17H2,1-2H3,(H,27,29)
InChIKeyIHASGYIIIJIUCC-UHFFFAOYSA-N
XLogP4.75
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[4-[2-[(2-naphthalen-1-ylcyclopropyl)methylamino]ethyl]cyclohexyl]urea?
The IUPAC name of 1,1-dimethyl-3-[4-[2-[(2-naphthalen-1-ylcyclopropyl)methylamino]ethyl]cyclohexyl]urea (CID 164624917) is 1,1-dimethyl-3-[4-[2-[(2-naphthalen-1-ylcyclopropyl)methylamino]ethyl]cyclohexyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[4-[2-[(2-naphthalen-1-ylcyclopropyl)methylamino]ethyl]cyclohexyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[4-[2-[(2-naphthalen-1-ylcyclopropyl)methylamino]ethyl]cyclohexyl]urea is CN(C)C(=O)NC1CCC(CCNCC2CC2c2cccc3ccccc23)CC1.
What is the InChIKey of 1,1-dimethyl-3-[4-[2-[(2-naphthalen-1-ylcyclopropyl)methylamino]ethyl]cyclohexyl]urea?
The InChIKey is IHASGYIIIJIUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O/c1-28(2)25(29)27-21-12-10-18(11-13-21)14-15-26-17-20-16-24(20)23-9-5-7-19-6-3-4-8-22(19)23/h3-9,18,20-21,24,26H,10-17H2,1-2H3,(H,27,29).
What are the key properties of 1,1-dimethyl-3-[4-[2-[(2-naphthalen-1-ylcyclopropyl)methylamino]ethyl]cyclohexyl]urea?
1,1-dimethyl-3-[4-[2-[(2-naphthalen-1-ylcyclopropyl)methylamino]ethyl]cyclohexyl]urea has a molecular weight of 393.58 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[4-[2-[(2-naphthalen-1-ylcyclopropyl)methylamino]ethyl]cyclohexyl]urea is sourced from PubChem (CID 164624917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).