1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(3,5-dichlorophenyl)urea;chloroethane

C17H26Cl3N3O — CID 142187477

IUPAC1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(3,5-dichlorophenyl)urea;chloroethane
SMILESCCCl.NCC1CCCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C15H21Cl2N3O.C2H5Cl/c16-12-5-13(17)7-14(6-12)20-15(21)19-9-11-3-1-2-10(4-11)8-18;1-2-3/h5-7,10-11H,1-4,8-9,18H2,(H2,19,20,21);2H2,1H3
InChIKeyMTEZIFDSFQINEZ-UHFFFAOYSA-N
MW394.77 g/mol
LogP5.13
Rot. Bonds4

About 1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(3,5-dichlorophenyl)urea;chloroethane

1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(3,5-dichlorophenyl)urea;chloroethane (PubChem CID 142187477) has the molecular formula C17H26Cl3N3O and a molecular weight of 394.77 g/mol. Its IUPAC name is 1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(3,5-dichlorophenyl)urea;chloroethane.

Molecular Properties

Compound Name1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(3,5-dichlorophenyl)urea;chloroethane
PubChem CID142187477
Molecular FormulaC17H26Cl3N3O
Molecular Weight394.77 g/mol
Exact Mass393.11
IUPAC Name1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(3,5-dichlorophenyl)urea;chloroethane
SMILESCCCl.NCC1CCCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C15H21Cl2N3O.C2H5Cl/c16-12-5-13(17)7-14(6-12)20-15(21)19-9-11-3-1-2-10(4-11)8-18;1-2-3/h5-7,10-11H,1-4,8-9,18H2,(H2,19,20,21);2H2,1H3
InChIKeyMTEZIFDSFQINEZ-UHFFFAOYSA-N
XLogP5.13
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.77
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dibromophenyl)-3-[[3-[[(3,5-dibromophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 10122790
1-(3,5-dichlorophenyl)-3-[(2-hydroxycyclopentyl)methyl]urea
CID 103709987
1-(3-chlorophenyl)-3-(cyclopentylmethyl)urea
CID 38887276
3-chloro-5-[(3-methylcyclopentyl)methylcarbamoylamino]benzoic acid
CID 107414471
1-(3-fluorophenyl)-3-[[3-[[(3-fluorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43835568
1-(3-methoxyphenyl)-3-[[(1R,3S)-3-[[(3-methoxyphenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 27017960
1-(2-chlorophenyl)-3-[[(1S,3S)-3-[[(2-chlorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 27138030
1-(4-sulfanylphenyl)-3-[[3-[[(4-sulfanylphenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43834026
1-(4-fluorophenyl)-3-[[3-[[(4-fluorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43835566
1-(3,5-dichlorophenyl)-3-(oxolan-2-ylmethyl)urea
CID 6466967
1-(3,4-dimethylphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111472619
1-(cyclohexylmethyl)-3-(3,4-dichlorophenyl)urea
CID 5235617

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(3,5-dichlorophenyl)urea;chloroethane?
The IUPAC name of 1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(3,5-dichlorophenyl)urea;chloroethane (CID 142187477) is 1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(3,5-dichlorophenyl)urea;chloroethane.
What is the SMILES notation for 1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(3,5-dichlorophenyl)urea;chloroethane?
The canonical SMILES for 1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(3,5-dichlorophenyl)urea;chloroethane is CCCl.NCC1CCCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of 1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(3,5-dichlorophenyl)urea;chloroethane?
The InChIKey is MTEZIFDSFQINEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N3O.C2H5Cl/c16-12-5-13(17)7-14(6-12)20-15(21)19-9-11-3-1-2-10(4-11)8-18;1-2-3/h5-7,10-11H,1-4,8-9,18H2,(H2,19,20,21);2H2,1H3.
What are the key properties of 1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(3,5-dichlorophenyl)urea;chloroethane?
1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(3,5-dichlorophenyl)urea;chloroethane has a molecular weight of 394.77 g/mol, XLogP of 5.13, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(3,5-dichlorophenyl)urea;chloroethane is sourced from PubChem (CID 142187477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).