2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N'-hydroxyethanimidamide

C20H21ClN4O5 — CID 86615425

IUPAC2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N'-hydroxyethanimidamide
SMILESNC(CN1Cc2ccccc2N(C(=O)c2ccc(OCCO)cc2Cl)CC1=O)=NO
InChIInChI=1S/C20H21ClN4O5/c21-16-9-14(30-8-7-26)5-6-15(16)20(28)25-12-19(27)24(11-18(22)23-29)10-13-3-1-2-4-17(13)25/h1-6,9,26,29H,7-8,10-12H2,(H2,22,23)
InChIKeyHIKRMAXDAUJVFM-UHFFFAOYSA-N
MW432.86 g/mol
LogP1.45
Rot. Bonds6

About 2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N'-hydroxyethanimidamide

2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N'-hydroxyethanimidamide (PubChem CID 86615425) has the molecular formula C20H21ClN4O5 and a molecular weight of 432.86 g/mol. Its IUPAC name is 2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N'-hydroxyethanimidamide
PubChem CID86615425
Molecular FormulaC20H21ClN4O5
Molecular Weight432.86 g/mol
Exact Mass432.12
IUPAC Name2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N'-hydroxyethanimidamide
SMILESNC(CN1Cc2ccccc2N(C(=O)c2ccc(OCCO)cc2Cl)CC1=O)=NO
InChIInChI=1S/C20H21ClN4O5/c21-16-9-14(30-8-7-26)5-6-15(16)20(28)25-12-19(27)24(11-18(22)23-29)10-13-3-1-2-4-17(13)25/h1-6,9,26,29H,7-8,10-12H2,(H2,22,23)
InChIKeyHIKRMAXDAUJVFM-UHFFFAOYSA-N
XLogP1.45
TPSA128.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N'-hydroxyethanimidamide (CID 86615425) is 2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N'-hydroxyethanimidamide is NC(CN1Cc2ccccc2N(C(=O)c2ccc(OCCO)cc2Cl)CC1=O)=NO.
What is the InChIKey of 2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N'-hydroxyethanimidamide?
The InChIKey is HIKRMAXDAUJVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O5/c21-16-9-14(30-8-7-26)5-6-15(16)20(28)25-12-19(27)24(11-18(22)23-29)10-13-3-1-2-4-17(13)25/h1-6,9,26,29H,7-8,10-12H2,(H2,22,23).
What are the key properties of 2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N'-hydroxyethanimidamide?
2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N'-hydroxyethanimidamide has a molecular weight of 432.86 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 86615425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).