N-[(2R)-2-[[[4-but-3-enyl-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]carbamoyl]oct-7-enyl]-N-phenylmethoxyformamide

C26H37N7O3 — CID 86621283

IUPACN-[(2R)-2-[[[4-but-3-enyl-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]carbamoyl]oct-7-enyl]-N-phenylmethoxyformamide
SMILESC=CCCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)NNc1nc(CCC=C)nc(N(C)C)n1
InChIInChI=1S/C26H37N7O3/c1-5-7-9-13-16-22(18-33(20-34)36-19-21-14-11-10-12-15-21)24(35)30-31-25-27-23(17-8-6-2)28-26(29-25)32(3)4/h5-6,10-12,14-15,20,22H,1-2,7-9,13,16-19H2,3-4H3,(H,30,35)(H,27,28,29,31)/t22-/m1/s1
InChIKeyUDOHYRJYPSNWKG-JOCHJYFZSA-N
MW495.63 g/mol
LogP3.45
Rot. Bonds18

About N-[(2R)-2-[[[4-but-3-enyl-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]carbamoyl]oct-7-enyl]-N-phenylmethoxyformamide

N-[(2R)-2-[[[4-but-3-enyl-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]carbamoyl]oct-7-enyl]-N-phenylmethoxyformamide (PubChem CID 86621283) has the molecular formula C26H37N7O3 and a molecular weight of 495.63 g/mol. Its IUPAC name is N-[(2R)-2-[[[4-but-3-enyl-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]carbamoyl]oct-7-enyl]-N-phenylmethoxyformamide.

Molecular Properties

Compound NameN-[(2R)-2-[[[4-but-3-enyl-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]carbamoyl]oct-7-enyl]-N-phenylmethoxyformamide
PubChem CID86621283
Molecular FormulaC26H37N7O3
Molecular Weight495.63 g/mol
Exact Mass495.30
IUPAC NameN-[(2R)-2-[[[4-but-3-enyl-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]carbamoyl]oct-7-enyl]-N-phenylmethoxyformamide
SMILESC=CCCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)NNc1nc(CCC=C)nc(N(C)C)n1
InChIInChI=1S/C26H37N7O3/c1-5-7-9-13-16-22(18-33(20-34)36-19-21-14-11-10-12-15-21)24(35)30-31-25-27-23(17-8-6-2)28-26(29-25)32(3)4/h5-6,10-12,14-15,20,22H,1-2,7-9,13,16-19H2,3-4H3,(H,30,35)(H,27,28,29,31)/t22-/m1/s1
InChIKeyUDOHYRJYPSNWKG-JOCHJYFZSA-N
XLogP3.45
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2R)-2-[[[4-but-3-enyl-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]carbamoyl]oct-7-enyl]-N-phenylmethoxyformamide with MolForge

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Related Compounds

N-[2-[[[4-(dimethylamino)-6-heptyl-1,3,5-triazin-2-yl]amino]carbamoyl]butyl]-N-hydroxyformamide
CID 143005417
2-[[formyl(phenylmethoxy)amino]methyl]hexanoic acid
CID 22256535
(2R)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
CID 59902207
N-[2-[[[2-(dimethylamino)quinazolin-4-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
CID 87263921
N-(3,3-dimethyl-1-oxo-1-pyridin-2-ylbutan-2-yl)-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
CID 22733599
5-bromo-N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]furan-2-carboxamide
CID 118225866
2-benzyl-3-[formyl(phenylmethoxy)amino]propanoic acid;2-benzyl-4-phenylbutanoic acid;nitroxyl
CID 167543833
3-(3-ethenylphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]benzamide
CID 145227985
2-[[formyl(phenylmethoxy)amino]methyl]-4-methylpentanoic acid
CID 19367512
(2R)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide;(2R)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
CID 158362695
N-(3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
CID 20752860
2-[[formyl(phenylmethoxy)amino]methyl]-N-[1-(4-hydroxyphenyl)-3,3-dimethyl-1-oxobutan-2-yl]hexanamide
CID 21305304

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[[[4-but-3-enyl-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]carbamoyl]oct-7-enyl]-N-phenylmethoxyformamide?
The IUPAC name of N-[(2R)-2-[[[4-but-3-enyl-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]carbamoyl]oct-7-enyl]-N-phenylmethoxyformamide (CID 86621283) is N-[(2R)-2-[[[4-but-3-enyl-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]carbamoyl]oct-7-enyl]-N-phenylmethoxyformamide.
What is the SMILES notation for N-[(2R)-2-[[[4-but-3-enyl-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]carbamoyl]oct-7-enyl]-N-phenylmethoxyformamide?
The canonical SMILES for N-[(2R)-2-[[[4-but-3-enyl-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]carbamoyl]oct-7-enyl]-N-phenylmethoxyformamide is C=CCCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)NNc1nc(CCC=C)nc(N(C)C)n1.
What is the InChIKey of N-[(2R)-2-[[[4-but-3-enyl-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]carbamoyl]oct-7-enyl]-N-phenylmethoxyformamide?
The InChIKey is UDOHYRJYPSNWKG-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H37N7O3/c1-5-7-9-13-16-22(18-33(20-34)36-19-21-14-11-10-12-15-21)24(35)30-31-25-27-23(17-8-6-2)28-26(29-25)32(3)4/h5-6,10-12,14-15,20,22H,1-2,7-9,13,16-19H2,3-4H3,(H,30,35)(H,27,28,29,31)/t22-/m1/s1.
What are the key properties of N-[(2R)-2-[[[4-but-3-enyl-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]carbamoyl]oct-7-enyl]-N-phenylmethoxyformamide?
N-[(2R)-2-[[[4-but-3-enyl-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]carbamoyl]oct-7-enyl]-N-phenylmethoxyformamide has a molecular weight of 495.63 g/mol, XLogP of 3.45, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[[[4-but-3-enyl-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]carbamoyl]oct-7-enyl]-N-phenylmethoxyformamide is sourced from PubChem (CID 86621283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).