N-(2-methoxyethyl)-3,9-dimethyl-2-(pyrrolidin-3-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide

C21H31N3O2 — CID 123357258

IUPACN-(2-methoxyethyl)-3,9-dimethyl-2-(pyrrolidin-3-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1C)=CN(CC1CCNC1)C(C)CC=2
InChIInChI=1S/C21H31N3O2/c1-15-4-5-18-6-7-19(21(25)23-10-11-26-3)16(2)20(18)14-24(15)13-17-8-9-22-12-17/h5-7,14-15,17,22H,4,8-13H2,1-3H3,(H,23,25)
InChIKeyICZSGNNMWBNDPM-UHFFFAOYSA-N
MW357.50 g/mol
LogP0.59
Rot. Bonds6

About N-(2-methoxyethyl)-3,9-dimethyl-2-(pyrrolidin-3-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide

N-(2-methoxyethyl)-3,9-dimethyl-2-(pyrrolidin-3-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide (PubChem CID 123357258) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3,9-dimethyl-2-(pyrrolidin-3-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3,9-dimethyl-2-(pyrrolidin-3-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
PubChem CID123357258
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC NameN-(2-methoxyethyl)-3,9-dimethyl-2-(pyrrolidin-3-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1C)=CN(CC1CCNC1)C(C)CC=2
InChIInChI=1S/C21H31N3O2/c1-15-4-5-18-6-7-19(21(25)23-10-11-26-3)16(2)20(18)14-24(15)13-17-8-9-22-12-17/h5-7,14-15,17,22H,4,8-13H2,1-3H3,(H,23,25)
InChIKeyICZSGNNMWBNDPM-UHFFFAOYSA-N
XLogP0.59
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide
CID 144747277
N-(2-methoxyethyl)-3,9-dimethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123257785
9-ethyl-N-(2-methoxyethyl)-3-methyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123563182
N-(2-methoxyethyl)-8-methyl-2-(pyrrolidin-3-ylmethyl)isoquinoline-7-carboxamide
CID 123654583
(3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl(pyrrolidin-3-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
CID 134188799
(3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
CID 134188824
(3E)-3-[(cyclobutylmethylamino)methylidene]-N-(2-methoxyethyl)-2-methylcyclohexa-1,5-diene-1-carboxamide
CID 134188851
(3E)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 134188969
(3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
CID 144747346
(3Z)-N-(2-methoxyethyl)-6-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
CID 144747380
(3E)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-2-ethyl-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 145584440
N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pentalene-1-carboxamide
CID 161440078

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3,9-dimethyl-2-(pyrrolidin-3-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-3,9-dimethyl-2-(pyrrolidin-3-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide (CID 123357258) is N-(2-methoxyethyl)-3,9-dimethyl-2-(pyrrolidin-3-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-3,9-dimethyl-2-(pyrrolidin-3-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-3,9-dimethyl-2-(pyrrolidin-3-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide is COCCNC(=O)c1ccc2c(c1C)=CN(CC1CCNC1)C(C)CC=2.
What is the InChIKey of N-(2-methoxyethyl)-3,9-dimethyl-2-(pyrrolidin-3-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide?
The InChIKey is ICZSGNNMWBNDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-15-4-5-18-6-7-19(21(25)23-10-11-26-3)16(2)20(18)14-24(15)13-17-8-9-22-12-17/h5-7,14-15,17,22H,4,8-13H2,1-3H3,(H,23,25).
What are the key properties of N-(2-methoxyethyl)-3,9-dimethyl-2-(pyrrolidin-3-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide?
N-(2-methoxyethyl)-3,9-dimethyl-2-(pyrrolidin-3-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide has a molecular weight of 357.50 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3,9-dimethyl-2-(pyrrolidin-3-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide is sourced from PubChem (CID 123357258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).