1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea

C17H29N7O — CID 134297461

IUPAC1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea
SMILESCC1CC(NCCN)NC(NC(=O)Nc2ccc3c(c2)CNCC3)N1
InChIInChI=1S/C17H29N7O/c1-11-8-15(20-7-5-18)23-16(21-11)24-17(25)22-14-3-2-12-4-6-19-10-13(12)9-14/h2-3,9,11,15-16,19-21,23H,4-8,10,18H2,1H3,(H2,22,24,25)
InChIKeyQILBJWSDSKHTLM-UHFFFAOYSA-N
MW347.47 g/mol
LogP-0.42
Rot. Bonds5

About 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea

1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea (PubChem CID 134297461) has the molecular formula C17H29N7O and a molecular weight of 347.47 g/mol. Its IUPAC name is 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea.

Molecular Properties

Compound Name1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea
PubChem CID134297461
Molecular FormulaC17H29N7O
Molecular Weight347.47 g/mol
Exact Mass347.24
IUPAC Name1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea
SMILESCC1CC(NCCN)NC(NC(=O)Nc2ccc3c(c2)CNCC3)N1
InChIInChI=1S/C17H29N7O/c1-11-8-15(20-7-5-18)23-16(21-11)24-17(25)22-14-3-2-12-4-6-19-10-13(12)9-14/h2-3,9,11,15-16,19-21,23H,4-8,10,18H2,1H3,(H2,22,24,25)
InChIKeyQILBJWSDSKHTLM-UHFFFAOYSA-N
XLogP-0.42
TPSA115.27 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.47
LogP ≤ 5-0.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea
CID 134297482
2-[7-[[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-[[6-methyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide
CID 142295337
1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1-cyclooctyl-1,2,3,4-tetrahydroisoquinolin-6-yl)urea
CID 134297509
1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
CID 134297433
1-(3,4-dimethylphenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea
CID 145146933
1-(3-chloro-4-fluorophenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea
CID 145147169
1-(4-fluorophenyl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea
CID 63901955
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 145147031
1-butyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea
CID 63901957
N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide
CID 145147032
N-[3-[[6-methyl-2-(quinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide
CID 166712507
1-(4-methoxyphenyl)-3-[4-methyl-6-(2-piperidin-2-ylethylamino)-1,3-diazinan-2-yl]urea
CID 145146938

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea?
The IUPAC name of 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea (CID 134297461) is 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea.
What is the SMILES notation for 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea?
The canonical SMILES for 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea is CC1CC(NCCN)NC(NC(=O)Nc2ccc3c(c2)CNCC3)N1.
What is the InChIKey of 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea?
The InChIKey is QILBJWSDSKHTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O/c1-11-8-15(20-7-5-18)23-16(21-11)24-17(25)22-14-3-2-12-4-6-19-10-13(12)9-14/h2-3,9,11,15-16,19-21,23H,4-8,10,18H2,1H3,(H2,22,24,25).
What are the key properties of 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea?
1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea has a molecular weight of 347.47 g/mol, XLogP of -0.42, 5 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea is sourced from PubChem (CID 134297461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).