1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea

C15H30Cl2N6O — CID 140900613

IUPAC1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea
SMILESCC1CC(NCCCN)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1
InChIInChI=1S/C15H30Cl2N6O/c1-9-7-13(19-6-2-5-18)22-14(20-9)23-15(24)21-10-3-4-11(16)12(17)8-10/h9-14,19-20,22H,2-8,18H2,1H3,(H2,21,23,24)
InChIKeyCHCDGWVQNCXQCX-UHFFFAOYSA-N
MW381.35 g/mol
LogP0.57
Rot. Bonds6

About 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea

1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea (PubChem CID 140900613) has the molecular formula C15H30Cl2N6O and a molecular weight of 381.35 g/mol. Its IUPAC name is 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea.

Molecular Properties

Compound Name1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea
PubChem CID140900613
Molecular FormulaC15H30Cl2N6O
Molecular Weight381.35 g/mol
Exact Mass380.19
IUPAC Name1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea
SMILESCC1CC(NCCCN)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1
InChIInChI=1S/C15H30Cl2N6O/c1-9-7-13(19-6-2-5-18)22-14(20-9)23-15(24)21-10-3-4-11(16)12(17)8-10/h9-14,19-20,22H,2-8,18H2,1H3,(H2,21,23,24)
InChIKeyCHCDGWVQNCXQCX-UHFFFAOYSA-N
XLogP0.57
TPSA103.24 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.35
LogP ≤ 50.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Chloro-4-fluorocyclohexyl)-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea
CID 140900446
1-(3-Chloro-4-fluorocyclohexyl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea
CID 140900545
1-[4-(4-Aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-chloro-4-fluorocyclohexyl)urea
CID 140900547
1-(3-Chloro-4-fluorocyclohexyl)-3-[4-methyl-6-(propylamino)-1,3-diazinan-2-yl]urea
CID 140900553
1-[4-(2-Aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-chloro-4-fluorocyclohexyl)urea
CID 140900579
1-(3,4-Dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]urea
CID 153299867
1-(4-Chloro-5-fluoro-1,3-diazinan-2-yl)-3-(3,4-dichlorocyclohexyl)urea
CID 153299904
3-(3,4-Dichlorocyclohexyl)-1,1-dimethylurea
CID 140420587
1-(3,4-Dichlorocyclohexyl)-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea
CID 140900421
1-(3,4-Dichlorocyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea
CID 140900442
3-[[2-[(3,4-Dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide
CID 140900487
1-(3,4-Dichlorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 140900511

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea?
The IUPAC name of 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea (CID 140900613) is 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea.
What is the SMILES notation for 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea?
The canonical SMILES for 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea is CC1CC(NCCCN)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1.
What is the InChIKey of 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea?
The InChIKey is CHCDGWVQNCXQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30Cl2N6O/c1-9-7-13(19-6-2-5-18)22-14(20-9)23-15(24)21-10-3-4-11(16)12(17)8-10/h9-14,19-20,22H,2-8,18H2,1H3,(H2,21,23,24).
What are the key properties of 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea?
1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea has a molecular weight of 381.35 g/mol, XLogP of 0.57, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea is sourced from PubChem (CID 140900613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).