tert-butyl N-[2-[(2-amino-3H-1-benzazepine-4-carbonyl)-propylamino]oxyethyl]carbamate

C21H30N4O4 — CID 170649188

IUPACtert-butyl N-[2-[(2-amino-3H-1-benzazepine-4-carbonyl)-propylamino]oxyethyl]carbamate
SMILESCCCN(OCCNC(=O)OC(C)(C)C)C(=O)C1=Cc2ccccc2N=C(N)C1
InChIInChI=1S/C21H30N4O4/c1-5-11-25(28-12-10-23-20(27)29-21(2,3)4)19(26)16-13-15-8-6-7-9-17(15)24-18(22)14-16/h6-9,13H,5,10-12,14H2,1-4H3,(H2,22,24)(H,23,27)
InChIKeyPNUFGZVWVKMOSA-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.16
Rot. Bonds7

About tert-butyl N-[2-[(2-amino-3H-1-benzazepine-4-carbonyl)-propylamino]oxyethyl]carbamate

tert-butyl N-[2-[(2-amino-3H-1-benzazepine-4-carbonyl)-propylamino]oxyethyl]carbamate (PubChem CID 170649188) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-amino-3H-1-benzazepine-4-carbonyl)-propylamino]oxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-amino-3H-1-benzazepine-4-carbonyl)-propylamino]oxyethyl]carbamate
PubChem CID170649188
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Nametert-butyl N-[2-[(2-amino-3H-1-benzazepine-4-carbonyl)-propylamino]oxyethyl]carbamate
SMILESCCCN(OCCNC(=O)OC(C)(C)C)C(=O)C1=Cc2ccccc2N=C(N)C1
InChIInChI=1S/C21H30N4O4/c1-5-11-25(28-12-10-23-20(27)29-21(2,3)4)19(26)16-13-15-8-6-7-9-17(15)24-18(22)14-16/h6-9,13H,5,10-12,14H2,1-4H3,(H2,22,24)(H,23,27)
InChIKeyPNUFGZVWVKMOSA-UHFFFAOYSA-N
XLogP3.16
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 tert-butyl N-[2-[(2-amino-3H-1-benzazepine-4-carbonyl)-propylamino]oxyethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-amino-3H-1-benzazepine-4-carbonyl)-propylamino]oxyethyl]carbamate (CID 170649188) is tert-butyl N-[2-[(2-amino-3H-1-benzazepine-4-carbonyl)-propylamino]oxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-amino-3H-1-benzazepine-4-carbonyl)-propylamino]oxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-amino-3H-1-benzazepine-4-carbonyl)-propylamino]oxyethyl]carbamate is CCCN(OCCNC(=O)OC(C)(C)C)C(=O)C1=Cc2ccccc2N=C(N)C1.
What is the InChIKey of tert-butyl N-[2-[(2-amino-3H-1-benzazepine-4-carbonyl)-propylamino]oxyethyl]carbamate?
The InChIKey is PNUFGZVWVKMOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-5-11-25(28-12-10-23-20(27)29-21(2,3)4)19(26)16-13-15-8-6-7-9-17(15)24-18(22)14-16/h6-9,13H,5,10-12,14H2,1-4H3,(H2,22,24)(H,23,27).
What are the key properties of tert-butyl N-[2-[(2-amino-3H-1-benzazepine-4-carbonyl)-propylamino]oxyethyl]carbamate?
tert-butyl N-[2-[(2-amino-3H-1-benzazepine-4-carbonyl)-propylamino]oxyethyl]carbamate has a molecular weight of 402.50 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-amino-3H-1-benzazepine-4-carbonyl)-propylamino]oxyethyl]carbamate is sourced from PubChem (CID 170649188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).