2-amino-8-[4-(aminomethyl)piperidin-1-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide

C22H33N5O2 — CID 163402701

IUPAC2-amino-8-[4-(aminomethyl)piperidin-1-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(OCC)C(=O)C1=Cc2ccc(N3CCC(CN)CC3)cc2N=C(N)C1
InChIInChI=1S/C22H33N5O2/c1-3-9-27(29-4-2)22(28)18-12-17-5-6-19(14-20(17)25-21(24)13-18)26-10-7-16(15-23)8-11-26/h5-6,12,14,16H,3-4,7-11,13,15,23H2,1-2H3,(H2,24,25)
InChIKeyHDUJIGVZRXKWEF-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.83
Rot. Bonds7

About 2-amino-8-[4-(aminomethyl)piperidin-1-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide

2-amino-8-[4-(aminomethyl)piperidin-1-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide (PubChem CID 163402701) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-amino-8-[4-(aminomethyl)piperidin-1-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-[4-(aminomethyl)piperidin-1-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide
PubChem CID163402701
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name2-amino-8-[4-(aminomethyl)piperidin-1-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(OCC)C(=O)C1=Cc2ccc(N3CCC(CN)CC3)cc2N=C(N)C1
InChIInChI=1S/C22H33N5O2/c1-3-9-27(29-4-2)22(28)18-12-17-5-6-19(14-20(17)25-21(24)13-18)26-10-7-16(15-23)8-11-26/h5-6,12,14,16H,3-4,7-11,13,15,23H2,1-2H3,(H2,24,25)
InChIKeyHDUJIGVZRXKWEF-UHFFFAOYSA-N
XLogP2.83
TPSA97.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-8-[1-[3-(aminomethyl)azetidin-1-yl]sulfonylpyrazol-4-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide
CID 163402968
2-amino-N-ethoxy-8-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]-N-propyl-3H-1-benzazepine-4-carboxamide
CID 167106987
4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 163402857
methyl 4-[[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]sulfonyl]benzoate
CID 169137471
8-N-[4-(4-acetylpiperidin-1-yl)phenyl]-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 138492217
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R)-1-[5-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 164797168
2-amino-8-(morpholine-4-carbonyl)-N-[(4-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide
CID 176640047
2-amino-8-(4-hydroxyphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 51034180
2-amino-8-methylsulfonyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 142430868
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-amino-3H-1-benzazepine-4-carbonyl)-propylamino]oxyethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 174186574
2-amino-4-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-N,8-N-dimethyl-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
CID 167207302
2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide
CID 51034409

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[4-(aminomethyl)piperidin-1-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-[4-(aminomethyl)piperidin-1-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide (CID 163402701) is 2-amino-8-[4-(aminomethyl)piperidin-1-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-[4-(aminomethyl)piperidin-1-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-[4-(aminomethyl)piperidin-1-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide is CCCN(OCC)C(=O)C1=Cc2ccc(N3CCC(CN)CC3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-[4-(aminomethyl)piperidin-1-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is HDUJIGVZRXKWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-3-9-27(29-4-2)22(28)18-12-17-5-6-19(14-20(17)25-21(24)13-18)26-10-7-16(15-23)8-11-26/h5-6,12,14,16H,3-4,7-11,13,15,23H2,1-2H3,(H2,24,25).
What are the key properties of 2-amino-8-[4-(aminomethyl)piperidin-1-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide?
2-amino-8-[4-(aminomethyl)piperidin-1-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[4-(aminomethyl)piperidin-1-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 163402701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).