N-[3-[[2-[(2-cyclopentyl-2,3-dihydro-1-benzofuran-5-yl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide

C24H38N6O3 — CID 134297624

IUPACN-[3-[[2-[(2-cyclopentyl-2,3-dihydro-1-benzofuran-5-yl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide
SMILESCC(=O)NCCCNC1CC(C)NC(NC(=O)Nc2ccc3c(c2)CC(C2CCCC2)O3)N1
InChIInChI=1S/C24H38N6O3/c1-15-12-22(26-11-5-10-25-16(2)31)29-23(27-15)30-24(32)28-19-8-9-20-18(13-19)14-21(33-20)17-6-3-4-7-17/h8-9,13,15,17,21-23,26-27,29H,3-7,10-12,14H2,1-2H3,(H,25,31)(H2,28,30,32)
InChIKeyGWUOVSYVXXDQHQ-UHFFFAOYSA-N
MW458.61 g/mol
LogP2.00
Rot. Bonds8

About N-[3-[[2-[(2-cyclopentyl-2,3-dihydro-1-benzofuran-5-yl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide

N-[3-[[2-[(2-cyclopentyl-2,3-dihydro-1-benzofuran-5-yl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide (PubChem CID 134297624) has the molecular formula C24H38N6O3 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-[3-[[2-[(2-cyclopentyl-2,3-dihydro-1-benzofuran-5-yl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[[2-[(2-cyclopentyl-2,3-dihydro-1-benzofuran-5-yl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide
PubChem CID134297624
Molecular FormulaC24H38N6O3
Molecular Weight458.61 g/mol
Exact Mass458.30
IUPAC NameN-[3-[[2-[(2-cyclopentyl-2,3-dihydro-1-benzofuran-5-yl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide
SMILESCC(=O)NCCCNC1CC(C)NC(NC(=O)Nc2ccc3c(c2)CC(C2CCCC2)O3)N1
InChIInChI=1S/C24H38N6O3/c1-15-12-22(26-11-5-10-25-16(2)31)29-23(27-15)30-24(32)28-19-8-9-20-18(13-19)14-21(33-20)17-6-3-4-7-17/h8-9,13,15,17,21-23,26-27,29H,3-7,10-12,14H2,1-2H3,(H,25,31)(H2,28,30,32)
InChIKeyGWUOVSYVXXDQHQ-UHFFFAOYSA-N
XLogP2.00
TPSA115.55 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 52.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[(2-cyclopentyl-2,3-dihydro-1-benzofuran-5-yl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide with MolForge

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Related Compounds

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-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1-cyclooctyl-1,2,3,4-tetrahydroisoquinolin-6-yl)urea
CID 134297509
1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea
CID 134297482
1-(3,4-dimethylphenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea
CID 145146933
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-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
CID 134297433
1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea
CID 134297461
1-(3-chloro-4-fluorophenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea
CID 145147169
1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-[[methyl-[2-[[6-methyl-2-(1,2,3,4-tetrahydroquinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]ethyl]amino]methyl]-1,2,3,4-tetrahydroquinolin-6-yl]urea
CID 142295418
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-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 N-[3-[[2-[(2-cyclopentyl-2,3-dihydro-1-benzofuran-5-yl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide?
The IUPAC name of N-[3-[[2-[(2-cyclopentyl-2,3-dihydro-1-benzofuran-5-yl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide (CID 134297624) is N-[3-[[2-[(2-cyclopentyl-2,3-dihydro-1-benzofuran-5-yl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide.
What is the SMILES notation for N-[3-[[2-[(2-cyclopentyl-2,3-dihydro-1-benzofuran-5-yl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide?
The canonical SMILES for N-[3-[[2-[(2-cyclopentyl-2,3-dihydro-1-benzofuran-5-yl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide is CC(=O)NCCCNC1CC(C)NC(NC(=O)Nc2ccc3c(c2)CC(C2CCCC2)O3)N1.
What is the InChIKey of N-[3-[[2-[(2-cyclopentyl-2,3-dihydro-1-benzofuran-5-yl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide?
The InChIKey is GWUOVSYVXXDQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O3/c1-15-12-22(26-11-5-10-25-16(2)31)29-23(27-15)30-24(32)28-19-8-9-20-18(13-19)14-21(33-20)17-6-3-4-7-17/h8-9,13,15,17,21-23,26-27,29H,3-7,10-12,14H2,1-2H3,(H,25,31)(H2,28,30,32).
What are the key properties of N-[3-[[2-[(2-cyclopentyl-2,3-dihydro-1-benzofuran-5-yl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide?
N-[3-[[2-[(2-cyclopentyl-2,3-dihydro-1-benzofuran-5-yl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide has a molecular weight of 458.61 g/mol, XLogP of 2.00, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(2-cyclopentyl-2,3-dihydro-1-benzofuran-5-yl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide is sourced from PubChem (CID 134297624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).