methyl N-[11-[3-(1-hydroxyethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride

C21H26ClN3O4 — CID 67877133

IUPACmethyl N-[11-[3-(1-hydroxyethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
SMILESCOC(=O)Nc1ccc2c(c1)N(C(=O)CCNC(C)O)c1ccccc1CC2.Cl
InChIInChI=1S/C21H25N3O4.ClH/c1-14(25)22-12-11-20(26)24-18-6-4-3-5-15(18)7-8-16-9-10-17(13-19(16)24)23-21(27)28-2;/h3-6,9-10,13-14,22,25H,7-8,11-12H2,1-2H3,(H,23,27);1H
InChIKeyZLTMDITYZXMODN-UHFFFAOYSA-N
MW419.91 g/mol
LogP3.37
Rot. Bonds5

About methyl N-[11-[3-(1-hydroxyethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride

methyl N-[11-[3-(1-hydroxyethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride (PubChem CID 67877133) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is methyl N-[11-[3-(1-hydroxyethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride.

Molecular Properties

Compound Namemethyl N-[11-[3-(1-hydroxyethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
PubChem CID67877133
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC Namemethyl N-[11-[3-(1-hydroxyethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
SMILESCOC(=O)Nc1ccc2c(c1)N(C(=O)CCNC(C)O)c1ccccc1CC2.Cl
InChIInChI=1S/C21H25N3O4.ClH/c1-14(25)22-12-11-20(26)24-18-6-4-3-5-15(18)7-8-16-9-10-17(13-19(16)24)23-21(27)28-2;/h3-6,9-10,13-14,22,25H,7-8,11-12H2,1-2H3,(H,23,27);1H
InChIKeyZLTMDITYZXMODN-UHFFFAOYSA-N
XLogP3.37
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[11-[3-(1-hydroxyethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride?
The IUPAC name of methyl N-[11-[3-(1-hydroxyethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride (CID 67877133) is methyl N-[11-[3-(1-hydroxyethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride.
What is the SMILES notation for methyl N-[11-[3-(1-hydroxyethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride?
The canonical SMILES for methyl N-[11-[3-(1-hydroxyethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride is COC(=O)Nc1ccc2c(c1)N(C(=O)CCNC(C)O)c1ccccc1CC2.Cl.
What is the InChIKey of methyl N-[11-[3-(1-hydroxyethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride?
The InChIKey is ZLTMDITYZXMODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4.ClH/c1-14(25)22-12-11-20(26)24-18-6-4-3-5-15(18)7-8-16-9-10-17(13-19(16)24)23-21(27)28-2;/h3-6,9-10,13-14,22,25H,7-8,11-12H2,1-2H3,(H,23,27);1H.
What are the key properties of methyl N-[11-[3-(1-hydroxyethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride?
methyl N-[11-[3-(1-hydroxyethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride has a molecular weight of 419.91 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[11-[3-(1-hydroxyethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 67877133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).