(1S)-2,2-dibromo-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylcyclopropane-1-carboxamide

C16H21Br2N3O2 — CID 135867498

IUPAC(1S)-2,2-dibromo-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylcyclopropane-1-carboxamide
SMILESCCN(CC)c1ccc(/C=N\NC(=O)[C@]2(C)CC2(Br)Br)c(O)c1
InChIInChI=1S/C16H21Br2N3O2/c1-4-21(5-2)12-7-6-11(13(22)8-12)9-19-20-14(23)15(3)10-16(15,17)18/h6-9,22H,4-5,10H2,1-3H3,(H,20,23)/b19-9-/t15-/m0/s1
InChIKeyVZTWJTSLXJMIRL-VRKJEAOJSA-N
MW447.17 g/mol
LogP3.58
Rot. Bonds6

About (1S)-2,2-dibromo-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylcyclopropane-1-carboxamide

(1S)-2,2-dibromo-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylcyclopropane-1-carboxamide (PubChem CID 135867498) has the molecular formula C16H21Br2N3O2 and a molecular weight of 447.17 g/mol. Its IUPAC name is (1S)-2,2-dibromo-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2,2-dibromo-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylcyclopropane-1-carboxamide
PubChem CID135867498
Molecular FormulaC16H21Br2N3O2
Molecular Weight447.17 g/mol
Exact Mass445.00
IUPAC Name(1S)-2,2-dibromo-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylcyclopropane-1-carboxamide
SMILESCCN(CC)c1ccc(/C=N\NC(=O)[C@]2(C)CC2(Br)Br)c(O)c1
InChIInChI=1S/C16H21Br2N3O2/c1-4-21(5-2)12-7-6-11(13(22)8-12)9-19-20-14(23)15(3)10-16(15,17)18/h6-9,22H,4-5,10H2,1-3H3,(H,20,23)/b19-9-/t15-/m0/s1
InChIKeyVZTWJTSLXJMIRL-VRKJEAOJSA-N
XLogP3.58
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.17
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

(1R)-2,2-dichloro-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylcyclopropane-1-carboxamide
CID 135958110
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3,5-dihydroxybenzamide
CID 135472599
N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-fluorobenzamide
CID 135642474
N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]dodecanamide
CID 4626456
2-cyano-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 2315436
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 135716815
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]pyridine-4-carboxamide;hydrate
CID 139202887
5-bromo-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]pyridine-3-carboxamide
CID 135643232
2-anilino-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 135620274
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(dimethylamino)benzamide
CID 135982653
N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3725484
N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 2862510

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dibromo-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of (1S)-2,2-dibromo-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylcyclopropane-1-carboxamide (CID 135867498) is (1S)-2,2-dibromo-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2,2-dibromo-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2,2-dibromo-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylcyclopropane-1-carboxamide is CCN(CC)c1ccc(/C=N\NC(=O)[C@]2(C)CC2(Br)Br)c(O)c1.
What is the InChIKey of (1S)-2,2-dibromo-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylcyclopropane-1-carboxamide?
The InChIKey is VZTWJTSLXJMIRL-VRKJEAOJSA-N. The full InChI is InChI=1S/C16H21Br2N3O2/c1-4-21(5-2)12-7-6-11(13(22)8-12)9-19-20-14(23)15(3)10-16(15,17)18/h6-9,22H,4-5,10H2,1-3H3,(H,20,23)/b19-9-/t15-/m0/s1.
What are the key properties of (1S)-2,2-dibromo-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylcyclopropane-1-carboxamide?
(1S)-2,2-dibromo-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylcyclopropane-1-carboxamide has a molecular weight of 447.17 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dibromo-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 135867498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).