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

C19H40N6O — CID 140900524

IUPAC1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-tert-butylcyclohexyl)urea
SMILESCC1CC(NCCCN)NC(NC(=O)NC2CCC(C(C)(C)C)CC2)N1
InChIInChI=1S/C19H40N6O/c1-13-12-16(21-11-5-10-20)24-17(22-13)25-18(26)23-15-8-6-14(7-9-15)19(2,3)4/h13-17,21-22,24H,5-12,20H2,1-4H3,(H2,23,25,26)
InChIKeyNYZDNXBSEQHLTK-UHFFFAOYSA-N
MW368.57 g/mol
LogP1.41
Rot. Bonds6

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

1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-tert-butylcyclohexyl)urea (PubChem CID 140900524) has the molecular formula C19H40N6O and a molecular weight of 368.57 g/mol. Its IUPAC name is 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-tert-butylcyclohexyl)urea.

Molecular Properties

Compound Name1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-tert-butylcyclohexyl)urea
PubChem CID140900524
Molecular FormulaC19H40N6O
Molecular Weight368.57 g/mol
Exact Mass368.33
IUPAC Name1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-tert-butylcyclohexyl)urea
SMILESCC1CC(NCCCN)NC(NC(=O)NC2CCC(C(C)(C)C)CC2)N1
InChIInChI=1S/C19H40N6O/c1-13-12-16(21-11-5-10-20)24-17(22-13)25-18(26)23-15-8-6-14(7-9-15)19(2,3)4/h13-17,21-22,24H,5-12,20H2,1-4H3,(H2,23,25,26)
InChIKeyNYZDNXBSEQHLTK-UHFFFAOYSA-N
XLogP1.41
TPSA103.24 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.57
LogP ≤ 51.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 153299869
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900601
1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-diethylcyclohexyl)urea
CID 142295452
1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea
CID 140900462
1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 140900587
1-(3,4-dichlorocyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900509
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[4-methyl-6-(propylamino)-1,3-diazinan-2-yl]urea
CID 140900640
1-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea
CID 140900468
1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
CID 134297433
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 147515462
1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea;ethane
CID 145146966
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 140900629

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-tert-butylcyclohexyl)urea?
The IUPAC name of 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-tert-butylcyclohexyl)urea (CID 140900524) is 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-tert-butylcyclohexyl)urea.
What is the SMILES notation for 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-tert-butylcyclohexyl)urea?
The canonical SMILES for 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-tert-butylcyclohexyl)urea is CC1CC(NCCCN)NC(NC(=O)NC2CCC(C(C)(C)C)CC2)N1.
What is the InChIKey of 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-tert-butylcyclohexyl)urea?
The InChIKey is NYZDNXBSEQHLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N6O/c1-13-12-16(21-11-5-10-20)24-17(22-13)25-18(26)23-15-8-6-14(7-9-15)19(2,3)4/h13-17,21-22,24H,5-12,20H2,1-4H3,(H2,23,25,26).
What are the key properties of 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-tert-butylcyclohexyl)urea?
1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-tert-butylcyclohexyl)urea has a molecular weight of 368.57 g/mol, XLogP of 1.41, 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-(4-tert-butylcyclohexyl)urea is sourced from PubChem (CID 140900524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).