N-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]acetamide;hydrochloride

C23H31ClN2O3 — CID 70181614

IUPACN-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]acetamide;hydrochloride
SMILESCC(=O)NCc1ccc2c(c1N)CC(C[C@H](O)COc1ccccc1)CCC2.Cl
InChIInChI=1S/C23H30N2O3.ClH/c1-16(26)25-14-19-11-10-18-7-5-6-17(13-22(18)23(19)24)12-20(27)15-28-21-8-3-2-4-9-21;/h2-4,8-11,17,20,27H,5-7,12-15,24H2,1H3,(H,25,26);1H/t17?,20-;/m0./s1
InChIKeyFOSQQNHXOQKTHS-FWCANSBWSA-N
MW418.97 g/mol
LogP3.65
Rot. Bonds7

About N-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]acetamide;hydrochloride

N-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]acetamide;hydrochloride (PubChem CID 70181614) has the molecular formula C23H31ClN2O3 and a molecular weight of 418.97 g/mol. Its IUPAC name is N-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]acetamide;hydrochloride
PubChem CID70181614
Molecular FormulaC23H31ClN2O3
Molecular Weight418.97 g/mol
Exact Mass418.20
IUPAC NameN-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]acetamide;hydrochloride
SMILESCC(=O)NCc1ccc2c(c1N)CC(C[C@H](O)COc1ccccc1)CCC2.Cl
InChIInChI=1S/C23H30N2O3.ClH/c1-16(26)25-14-19-11-10-18-7-5-6-17(13-22(18)23(19)24)12-20(27)15-28-21-8-3-2-4-9-21;/h2-4,8-11,17,20,27H,5-7,12-15,24H2,1H3,(H,25,26);1H/t17?,20-;/m0./s1
InChIKeyFOSQQNHXOQKTHS-FWCANSBWSA-N
XLogP3.65
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]acetamide;hydrochloride?
The IUPAC name of N-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]acetamide;hydrochloride (CID 70181614) is N-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]acetamide;hydrochloride.
What is the SMILES notation for N-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]acetamide;hydrochloride?
The canonical SMILES for N-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]acetamide;hydrochloride is CC(=O)NCc1ccc2c(c1N)CC(C[C@H](O)COc1ccccc1)CCC2.Cl.
What is the InChIKey of N-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]acetamide;hydrochloride?
The InChIKey is FOSQQNHXOQKTHS-FWCANSBWSA-N. The full InChI is InChI=1S/C23H30N2O3.ClH/c1-16(26)25-14-19-11-10-18-7-5-6-17(13-22(18)23(19)24)12-20(27)15-28-21-8-3-2-4-9-21;/h2-4,8-11,17,20,27H,5-7,12-15,24H2,1H3,(H,25,26);1H/t17?,20-;/m0./s1.
What are the key properties of N-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]acetamide;hydrochloride?
N-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]acetamide;hydrochloride has a molecular weight of 418.97 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]acetamide;hydrochloride is sourced from PubChem (CID 70181614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).