N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-5-iodo-2-methoxy-4-(methylamino)benzamide

C17H27IN4O2 — CID 10095069

IUPACN-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-5-iodo-2-methoxy-4-(methylamino)benzamide
SMILESCCN1CCN(C)CC(NC(=O)c2cc(I)c(NC)cc2OC)C1
InChIInChI=1S/C17H27IN4O2/c1-5-22-7-6-21(3)10-12(11-22)20-17(23)13-8-14(18)15(19-2)9-16(13)24-4/h8-9,12,19H,5-7,10-11H2,1-4H3,(H,20,23)
InChIKeyMQVUZQWVCOYRLX-UHFFFAOYSA-N
MW446.33 g/mol
LogP1.71
Rot. Bonds5

About N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-5-iodo-2-methoxy-4-(methylamino)benzamide

N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-5-iodo-2-methoxy-4-(methylamino)benzamide (PubChem CID 10095069) has the molecular formula C17H27IN4O2 and a molecular weight of 446.33 g/mol. Its IUPAC name is N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-5-iodo-2-methoxy-4-(methylamino)benzamide.

Molecular Properties

Compound NameN-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-5-iodo-2-methoxy-4-(methylamino)benzamide
PubChem CID10095069
Molecular FormulaC17H27IN4O2
Molecular Weight446.33 g/mol
Exact Mass446.12
IUPAC NameN-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-5-iodo-2-methoxy-4-(methylamino)benzamide
SMILESCCN1CCN(C)CC(NC(=O)c2cc(I)c(NC)cc2OC)C1
InChIInChI=1S/C17H27IN4O2/c1-5-22-7-6-21(3)10-12(11-22)20-17(23)13-8-14(18)15(19-2)9-16(13)24-4/h8-9,12,19H,5-7,10-11H2,1-4H3,(H,20,23)
InChIKeyMQVUZQWVCOYRLX-UHFFFAOYSA-N
XLogP1.71
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(6R)-1-ethyl-4-methyl-1,4-diazepan-6-yl]-5-iodo-2-methoxy-4-(methylamino)benzamide
CID 10884781
N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-5-iodo-2-methoxybenzamide
CID 10873444
5-chloro-N-[(6R)-1-ethyl-4-methyl-1,4-diazepan-6-yl]-2-methoxy-6-(methylamino)pyridine-3-carboxamide
CID 11810408
4-bromo-N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-2-methoxy-6-(methylamino)pyridine-3-carboxamide
CID 154302788
N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropanecarbonylamino)-5-iodo-2-methoxybenzamide
CID 70269256
4-amino-N-(1-ethylazetidin-3-yl)-2-fluoro-5-methoxybenzamide
CID 89192526
4-acetamido-N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-chloro-2-ethoxybenzamide
CID 10004356
5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide;hydrate
CID 70452963
bis(5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide);hydrate
CID 70452962
N-(1-ethylpiperidin-3-yl)-2-hydroxy-3-methoxybenzamide
CID 61151099
5-bromo-N-(1-cyclopropyl-4-ethyl-1,4-diazepan-6-yl)-2-methoxy-6-(methylamino)pyridine-3-carboxamide
CID 11144379
4-amino-5-chloro-N-(1,4-dimethyl-1,4-diazepan-6-yl)-2-propoxybenzamide
CID 10405900

Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-5-iodo-2-methoxy-4-(methylamino)benzamide?
The IUPAC name of N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-5-iodo-2-methoxy-4-(methylamino)benzamide (CID 10095069) is N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-5-iodo-2-methoxy-4-(methylamino)benzamide.
What is the SMILES notation for N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-5-iodo-2-methoxy-4-(methylamino)benzamide?
The canonical SMILES for N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-5-iodo-2-methoxy-4-(methylamino)benzamide is CCN1CCN(C)CC(NC(=O)c2cc(I)c(NC)cc2OC)C1.
What is the InChIKey of N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-5-iodo-2-methoxy-4-(methylamino)benzamide?
The InChIKey is MQVUZQWVCOYRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27IN4O2/c1-5-22-7-6-21(3)10-12(11-22)20-17(23)13-8-14(18)15(19-2)9-16(13)24-4/h8-9,12,19H,5-7,10-11H2,1-4H3,(H,20,23).
What are the key properties of N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-5-iodo-2-methoxy-4-(methylamino)benzamide?
N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-5-iodo-2-methoxy-4-(methylamino)benzamide has a molecular weight of 446.33 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-5-iodo-2-methoxy-4-(methylamino)benzamide is sourced from PubChem (CID 10095069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).