N-(4-chlorophenyl)-4-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]butanamide

C19H28ClN7O — CID 111699551

IUPACN-(4-chlorophenyl)-4-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]butanamide
SMILESCCN/C(=N\CCCC(=O)Nc1ccc(Cl)cc1)NCCn1cnnc1CC
InChIInChI=1S/C19H28ClN7O/c1-3-17-26-24-14-27(17)13-12-23-19(21-4-2)22-11-5-6-18(28)25-16-9-7-15(20)8-10-16/h7-10,14H,3-6,11-13H2,1-2H3,(H,25,28)(H2,21,22,23)
InChIKeyNDAHKHWUCHQPKI-UHFFFAOYSA-N
MW405.93 g/mol
LogP2.47
Rot. Bonds10

About N-(4-chlorophenyl)-4-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]butanamide

N-(4-chlorophenyl)-4-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]butanamide (PubChem CID 111699551) has the molecular formula C19H28ClN7O and a molecular weight of 405.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]butanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]butanamide
PubChem CID111699551
Molecular FormulaC19H28ClN7O
Molecular Weight405.93 g/mol
Exact Mass405.20
IUPAC NameN-(4-chlorophenyl)-4-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]butanamide
SMILESCCN/C(=N\CCCC(=O)Nc1ccc(Cl)cc1)NCCn1cnnc1CC
InChIInChI=1S/C19H28ClN7O/c1-3-17-26-24-14-27(17)13-12-23-19(21-4-2)22-11-5-6-18(28)25-16-9-7-15(20)8-10-16/h7-10,14H,3-6,11-13H2,1-2H3,(H,25,28)(H2,21,22,23)
InChIKeyNDAHKHWUCHQPKI-UHFFFAOYSA-N
XLogP2.47
TPSA96.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-4-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111700020
2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 111988521
2-butyl-1-[2-(4-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111512077
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111988659
N-(4-chlorophenyl)-4-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]butanamide
CID 111345345
N-(4-chlorophenyl)-4-[[ethylamino-(2-methoxyethylamino)methylidene]amino]butanamide;hydroiodide
CID 110940639
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(methanesulfonamido)propyl]guanidine
CID 111701521
N-[4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111699329
N-[2-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928121
2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700631
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111520608
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111511592

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]butanamide?
The IUPAC name of N-(4-chlorophenyl)-4-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]butanamide (CID 111699551) is N-(4-chlorophenyl)-4-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]butanamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]butanamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]butanamide is CCN/C(=N\CCCC(=O)Nc1ccc(Cl)cc1)NCCn1cnnc1CC.
What is the InChIKey of N-(4-chlorophenyl)-4-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]butanamide?
The InChIKey is NDAHKHWUCHQPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN7O/c1-3-17-26-24-14-27(17)13-12-23-19(21-4-2)22-11-5-6-18(28)25-16-9-7-15(20)8-10-16/h7-10,14H,3-6,11-13H2,1-2H3,(H,25,28)(H2,21,22,23).
What are the key properties of N-(4-chlorophenyl)-4-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]butanamide?
N-(4-chlorophenyl)-4-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]butanamide has a molecular weight of 405.93 g/mol, XLogP of 2.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]butanamide is sourced from PubChem (CID 111699551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).