N-[2-[7-[4-(diethylamino)phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide

C29H37N7O3 — CID 102010494

IUPACN-[2-[7-[4-(diethylamino)phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide
SMILESCCN(CC)c1ccc(/N=C2\C(C)=Nn3nc(C(C)CNC(=O)CCCOc4ccc(OC)cc4)nc32)cc1
InChIInChI=1S/C29H37N7O3/c1-6-35(7-2)23-12-10-22(11-13-23)31-27-21(4)33-36-29(27)32-28(34-36)20(3)19-30-26(37)9-8-18-39-25-16-14-24(38-5)15-17-25/h10-17,20H,6-9,18-19H2,1-5H3,(H,30,37)/b31-27+
InChIKeyBRESGYNYWKJLBC-TVKQRKNISA-N
MW531.66 g/mol
LogP4.57
Rot. Bonds13

About N-[2-[7-[4-(diethylamino)phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide

N-[2-[7-[4-(diethylamino)phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide (PubChem CID 102010494) has the molecular formula C29H37N7O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is N-[2-[7-[4-(diethylamino)phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide.

Molecular Properties

Compound NameN-[2-[7-[4-(diethylamino)phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide
PubChem CID102010494
Molecular FormulaC29H37N7O3
Molecular Weight531.66 g/mol
Exact Mass531.30
IUPAC NameN-[2-[7-[4-(diethylamino)phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide
SMILESCCN(CC)c1ccc(/N=C2\C(C)=Nn3nc(C(C)CNC(=O)CCCOc4ccc(OC)cc4)nc32)cc1
InChIInChI=1S/C29H37N7O3/c1-6-35(7-2)23-12-10-22(11-13-23)31-27-21(4)33-36-29(27)32-28(34-36)20(3)19-30-26(37)9-8-18-39-25-16-14-24(38-5)15-17-25/h10-17,20H,6-9,18-19H2,1-5H3,(H,30,37)/b31-27+
InChIKeyBRESGYNYWKJLBC-TVKQRKNISA-N
XLogP4.57
TPSA106.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.66
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[7-[4-[2-cyanoethyl(ethyl)amino]phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-(3,5-dichlorophenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile;N-[2-[7-[4-(diethylamino)-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile
CID 90745749
N-(2-aminopropyl)-4-(4-methoxyphenoxy)butanamide
CID 82354195
N-ethyl-4-(4-methoxyphenoxy)butanamide
CID 21173657
N-(2-ethylhexyl)-4-(4-methoxyphenoxy)butanamide
CID 2791782
N-butan-2-yl-4-(4-methoxyphenoxy)butanamide
CID 19175097
4-(4-methoxyphenoxy)-N-[(6-methyl-2-pyridinyl)methyl]butanamide
CID 87041312
4-(4-methoxyphenoxy)-N-(3-methyl-2-morpholin-4-ylbutyl)butanamide
CID 55519495
3-[4-(diethylamino)phenyl]imino-2-methyl-5,6-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one
CID 58584051
N,N-diethyl-4-[(4-methoxyphenyl)diazenyl]aniline
CID 10589059
N-[2-(ethylamino)ethyl]-4-(4-methoxyphenoxy)butanamide;hydrochloride
CID 119504704
N-[2-(2-ethylanilino)-2-oxoethyl]-4-(4-methoxyphenoxy)butanamide
CID 26905201
2-methyl-3-(4-phenoxybutanoylamino)propanoic acid
CID 62676928

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[4-(diethylamino)phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide?
The IUPAC name of N-[2-[7-[4-(diethylamino)phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide (CID 102010494) is N-[2-[7-[4-(diethylamino)phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide.
What is the SMILES notation for N-[2-[7-[4-(diethylamino)phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide?
The canonical SMILES for N-[2-[7-[4-(diethylamino)phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide is CCN(CC)c1ccc(/N=C2\C(C)=Nn3nc(C(C)CNC(=O)CCCOc4ccc(OC)cc4)nc32)cc1.
What is the InChIKey of N-[2-[7-[4-(diethylamino)phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide?
The InChIKey is BRESGYNYWKJLBC-TVKQRKNISA-N. The full InChI is InChI=1S/C29H37N7O3/c1-6-35(7-2)23-12-10-22(11-13-23)31-27-21(4)33-36-29(27)32-28(34-36)20(3)19-30-26(37)9-8-18-39-25-16-14-24(38-5)15-17-25/h10-17,20H,6-9,18-19H2,1-5H3,(H,30,37)/b31-27+.
What are the key properties of N-[2-[7-[4-(diethylamino)phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide?
N-[2-[7-[4-(diethylamino)phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide has a molecular weight of 531.66 g/mol, XLogP of 4.57, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[4-(diethylamino)phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide is sourced from PubChem (CID 102010494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).