3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide

C15H28Cl2N6O2 — CID 140900487

IUPAC3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide
SMILESCC1CC(NCCC(N)=O)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1
InChIInChI=1S/C15H28Cl2N6O2/c1-8-6-13(19-5-4-12(18)24)22-14(20-8)23-15(25)21-9-2-3-10(16)11(17)7-9/h8-11,13-14,19-20,22H,2-7H2,1H3,(H2,18,24)(H2,21,23,25)
InChIKeyFTNQKCCNXGOZLR-UHFFFAOYSA-N
MW395.34 g/mol
LogP0.10
Rot. Bonds6

About 3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide

3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide (PubChem CID 140900487) has the molecular formula C15H28Cl2N6O2 and a molecular weight of 395.34 g/mol. Its IUPAC name is 3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide.

Molecular Properties

Compound Name3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide
PubChem CID140900487
Molecular FormulaC15H28Cl2N6O2
Molecular Weight395.34 g/mol
Exact Mass394.17
IUPAC Name3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide
SMILESCC1CC(NCCC(N)=O)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1
InChIInChI=1S/C15H28Cl2N6O2/c1-8-6-13(19-5-4-12(18)24)22-14(20-8)23-15(25)21-9-2-3-10(16)11(17)7-9/h8-11,13-14,19-20,22H,2-7H2,1H3,(H2,18,24)(H2,21,23,25)
InChIKeyFTNQKCCNXGOZLR-UHFFFAOYSA-N
XLogP0.10
TPSA120.31 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.34
LogP ≤ 50.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide
CID 140900584
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
1-(3,4-Dichlorocyclohexyl)-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea
CID 140900421
1-[4-(4-Aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea
CID 140900527
1-(3,4-Dichlorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900574
1-(3,4-Dichlorocyclohexyl)-3-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 140900575
1-[4-(2-Aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea
CID 140900589
1-(3,4-Dichlorocyclohexyl)-3-[4-methyl-6-[(3-oxobutylamino)methylamino]-1,3-diazinan-2-yl]urea
CID 140900606
1-[4-(3-Aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea
CID 140900613
Methyl 3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanoate
CID 140900634
1-(3,4-Dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 147981203

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide?
The IUPAC name of 3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide (CID 140900487) is 3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide.
What is the SMILES notation for 3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide?
The canonical SMILES for 3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide is CC1CC(NCCC(N)=O)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1.
What is the InChIKey of 3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide?
The InChIKey is FTNQKCCNXGOZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28Cl2N6O2/c1-8-6-13(19-5-4-12(18)24)22-14(20-8)23-15(25)21-9-2-3-10(16)11(17)7-9/h8-11,13-14,19-20,22H,2-7H2,1H3,(H2,18,24)(H2,21,23,25).
What are the key properties of 3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide?
3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide has a molecular weight of 395.34 g/mol, XLogP of 0.10, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide is sourced from PubChem (CID 140900487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).