N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-propoxybenzamide

C27H31N5O2 — CID 3681711

IUPACN-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4)nc3cc2C)c1
InChIInChI=1S/C27H31N5O2/c1-5-15-34-23-10-8-9-20(17-23)27(33)28-24-18-26-25(16-19(24)4)29-32(30-26)22-13-11-21(12-14-22)31(6-2)7-3/h8-14,16-18H,5-7,15H2,1-4H3,(H,28,33)
InChIKeyKFVNGISOLBFAEF-UHFFFAOYSA-N
MW457.58 g/mol
LogP5.62
Rot. Bonds9

About N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-propoxybenzamide

N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-propoxybenzamide (PubChem CID 3681711) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-propoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-propoxybenzamide
PubChem CID3681711
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC NameN-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4)nc3cc2C)c1
InChIInChI=1S/C27H31N5O2/c1-5-15-34-23-10-8-9-20(17-23)27(33)28-24-18-26-25(16-19(24)4)29-32(30-26)22-13-11-21(12-14-22)31(6-2)7-3/h8-14,16-18H,5-7,15H2,1-4H3,(H,28,33)
InChIKeyKFVNGISOLBFAEF-UHFFFAOYSA-N
XLogP5.62
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-propoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-methoxybenzamide
CID 2206028
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-ethoxybenzamide
CID 3778009
3-ethoxy-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 17027188
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-4-phenylbenzamide
CID 23097353
3-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-4-ethoxybenzamide
CID 23097612
N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-3-(2-methylpropoxy)benzamide
CID 23793528
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide
CID 2957047
3-methoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 1204224
N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-(2-methylpropoxy)benzamide
CID 17220342
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2977283
3-butoxy-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17316841
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-iodobenzamide
CID 21167882

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-propoxybenzamide?
The IUPAC name of N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-propoxybenzamide (CID 3681711) is N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-propoxybenzamide.
What is the SMILES notation for N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-propoxybenzamide?
The canonical SMILES for N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-propoxybenzamide is CCCOc1cccc(C(=O)Nc2cc3nn(-c4ccc(N(CC)CC)cc4)nc3cc2C)c1.
What is the InChIKey of N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-propoxybenzamide?
The InChIKey is KFVNGISOLBFAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-5-15-34-23-10-8-9-20(17-23)27(33)28-24-18-26-25(16-19(24)4)29-32(30-26)22-13-11-21(12-14-22)31(6-2)7-3/h8-14,16-18H,5-7,15H2,1-4H3,(H,28,33).
What are the key properties of N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-propoxybenzamide?
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-propoxybenzamide has a molecular weight of 457.58 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-propoxybenzamide is sourced from PubChem (CID 3681711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).