N-(2-chlorophenyl)-N'-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide

C21H25ClN4O3 — CID 5241480

IUPACN-(2-chlorophenyl)-N'-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide
SMILESCCN(CC)c1ccc(C=NNC(=O)CCC(=O)Nc2ccccc2Cl)c(O)c1
InChIInChI=1S/C21H25ClN4O3/c1-3-26(4-2)16-10-9-15(19(27)13-16)14-23-25-21(29)12-11-20(28)24-18-8-6-5-7-17(18)22/h5-10,13-14,27H,3-4,11-12H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyKRHKMHACRJSZQP-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.76
Rot. Bonds9

About N-(2-chlorophenyl)-N'-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide

N-(2-chlorophenyl)-N'-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide (PubChem CID 5241480) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is N-(2-chlorophenyl)-N'-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-N'-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide
PubChem CID5241480
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC NameN-(2-chlorophenyl)-N'-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide
SMILESCCN(CC)c1ccc(C=NNC(=O)CCC(=O)Nc2ccccc2Cl)c(O)c1
InChIInChI=1S/C21H25ClN4O3/c1-3-26(4-2)16-10-9-15(19(27)13-16)14-23-25-21(29)12-11-20(28)24-18-8-6-5-7-17(18)22/h5-10,13-14,27H,3-4,11-12H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyKRHKMHACRJSZQP-UHFFFAOYSA-N
XLogP3.76
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloroanilino)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 136896528
2-(3-chloro-2-methylanilino)-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 135560101
2-(2-chlorophenoxy)-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 135560550
N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]dodecanamide
CID 4626456
2-anilino-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 135620274
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-phenoxyacetamide
CID 135472449
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 135647094
2-cyano-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 2315436
4-(butanoylamino)-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]benzamide
CID 3370614
N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]pyridine-2-carboxamide
CID 847592
N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(naphthalen-2-ylamino)acetamide
CID 136816632
N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanamide
CID 5253773

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-N'-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide?
The IUPAC name of N-(2-chlorophenyl)-N'-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide (CID 5241480) is N-(2-chlorophenyl)-N'-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide.
What is the SMILES notation for N-(2-chlorophenyl)-N'-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide?
The canonical SMILES for N-(2-chlorophenyl)-N'-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide is CCN(CC)c1ccc(C=NNC(=O)CCC(=O)Nc2ccccc2Cl)c(O)c1.
What is the InChIKey of N-(2-chlorophenyl)-N'-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide?
The InChIKey is KRHKMHACRJSZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-3-26(4-2)16-10-9-15(19(27)13-16)14-23-25-21(29)12-11-20(28)24-18-8-6-5-7-17(18)22/h5-10,13-14,27H,3-4,11-12H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of N-(2-chlorophenyl)-N'-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide?
N-(2-chlorophenyl)-N'-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide has a molecular weight of 416.91 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-N'-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide is sourced from PubChem (CID 5241480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).