N-[4-methyl-6-[1-[(4-nitrophenyl)methoxy]butan-2-ylamino]-1,3,5-triazin-2-yl]propanamide

C18H24N6O4 — CID 21349422

IUPACN-[4-methyl-6-[1-[(4-nitrophenyl)methoxy]butan-2-ylamino]-1,3,5-triazin-2-yl]propanamide
SMILESCCC(=O)Nc1nc(C)nc(NC(CC)COCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H24N6O4/c1-4-14(11-28-10-13-6-8-15(9-7-13)24(26)27)21-17-19-12(3)20-18(23-17)22-16(25)5-2/h6-9,14H,4-5,10-11H2,1-3H3,(H2,19,20,21,22,23,25)
InChIKeySQBJTOXFGUOQKP-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.84
Rot. Bonds10

About N-[4-methyl-6-[1-[(4-nitrophenyl)methoxy]butan-2-ylamino]-1,3,5-triazin-2-yl]propanamide

N-[4-methyl-6-[1-[(4-nitrophenyl)methoxy]butan-2-ylamino]-1,3,5-triazin-2-yl]propanamide (PubChem CID 21349422) has the molecular formula C18H24N6O4 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-[4-methyl-6-[1-[(4-nitrophenyl)methoxy]butan-2-ylamino]-1,3,5-triazin-2-yl]propanamide.

Molecular Properties

Compound NameN-[4-methyl-6-[1-[(4-nitrophenyl)methoxy]butan-2-ylamino]-1,3,5-triazin-2-yl]propanamide
PubChem CID21349422
Molecular FormulaC18H24N6O4
Molecular Weight388.43 g/mol
Exact Mass388.19
IUPAC NameN-[4-methyl-6-[1-[(4-nitrophenyl)methoxy]butan-2-ylamino]-1,3,5-triazin-2-yl]propanamide
SMILESCCC(=O)Nc1nc(C)nc(NC(CC)COCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H24N6O4/c1-4-14(11-28-10-13-6-8-15(9-7-13)24(26)27)21-17-19-12(3)20-18(23-17)22-16(25)5-2/h6-9,14H,4-5,10-11H2,1-3H3,(H2,19,20,21,22,23,25)
InChIKeySQBJTOXFGUOQKP-UHFFFAOYSA-N
XLogP2.84
TPSA132.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-methyl-6-[1-[(2-methylphenyl)methoxy]propan-2-ylamino]-1,3,5-triazin-2-yl]propanamide
CID 21349455
1-(ethoxymethyl)-4-nitrobenzene;N-methylmethanamine
CID 70210038
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
aminomethanone;fermium;formic acid;methanamine;3-methylbutanal;N-[4-[(4-nitrophenoxy)methyl]phenyl]propanamide
CID 177177598
N-[4-methyl-6-[1-(3-methylthiophen-2-yl)ethylamino]-1,3,5-triazin-2-yl]propanamide
CID 59874284
N-[4-methyl-3-(propanoylamino)phenyl]-2-(4-nitrophenoxy)propanamide
CID 46761075
N-[4-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204846
(4-nitrophenyl)methyl 4-methyl-3-oxo-5-phenylmethoxypentanoate
CID 14348493
2-[(4-nitrophenyl)methylamino]-N-pentan-3-ylpropanamide
CID 60875982
1-nitro-4-(phosphorosooxymethyl)benzene
CID 58371231
(4-nitrophenyl)methyl (2S,4S)-2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 54427220

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-6-[1-[(4-nitrophenyl)methoxy]butan-2-ylamino]-1,3,5-triazin-2-yl]propanamide?
The IUPAC name of N-[4-methyl-6-[1-[(4-nitrophenyl)methoxy]butan-2-ylamino]-1,3,5-triazin-2-yl]propanamide (CID 21349422) is N-[4-methyl-6-[1-[(4-nitrophenyl)methoxy]butan-2-ylamino]-1,3,5-triazin-2-yl]propanamide.
What is the SMILES notation for N-[4-methyl-6-[1-[(4-nitrophenyl)methoxy]butan-2-ylamino]-1,3,5-triazin-2-yl]propanamide?
The canonical SMILES for N-[4-methyl-6-[1-[(4-nitrophenyl)methoxy]butan-2-ylamino]-1,3,5-triazin-2-yl]propanamide is CCC(=O)Nc1nc(C)nc(NC(CC)COCc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-[4-methyl-6-[1-[(4-nitrophenyl)methoxy]butan-2-ylamino]-1,3,5-triazin-2-yl]propanamide?
The InChIKey is SQBJTOXFGUOQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O4/c1-4-14(11-28-10-13-6-8-15(9-7-13)24(26)27)21-17-19-12(3)20-18(23-17)22-16(25)5-2/h6-9,14H,4-5,10-11H2,1-3H3,(H2,19,20,21,22,23,25).
What are the key properties of N-[4-methyl-6-[1-[(4-nitrophenyl)methoxy]butan-2-ylamino]-1,3,5-triazin-2-yl]propanamide?
N-[4-methyl-6-[1-[(4-nitrophenyl)methoxy]butan-2-ylamino]-1,3,5-triazin-2-yl]propanamide has a molecular weight of 388.43 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-6-[1-[(4-nitrophenyl)methoxy]butan-2-ylamino]-1,3,5-triazin-2-yl]propanamide is sourced from PubChem (CID 21349422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).