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

C21H27ClN2O4 — CID 18340064

IUPAC[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] carbamate;hydrochloride
SMILESCl.NC(=O)Oc1ccc2c(c1)CC(NC[C@H](O)COc1ccccc1)CCC2
InChIInChI=1S/C21H26N2O4.ClH/c22-21(25)27-20-10-9-15-5-4-6-17(11-16(15)12-20)23-13-18(24)14-26-19-7-2-1-3-8-19;/h1-3,7-10,12,17-18,23-24H,4-6,11,13-14H2,(H2,22,25);1H/t17?,18-;/m0./s1
InChIKeyUJBKWPPKONOQHZ-SZOUEMSFSA-N
MW406.91 g/mol
LogP2.84
Rot. Bonds7

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

[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] carbamate;hydrochloride (PubChem CID 18340064) has the molecular formula C21H27ClN2O4 and a molecular weight of 406.91 g/mol. Its IUPAC name is [6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] carbamate;hydrochloride.

Molecular Properties

Compound Name[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] carbamate;hydrochloride
PubChem CID18340064
Molecular FormulaC21H27ClN2O4
Molecular Weight406.91 g/mol
Exact Mass406.17
IUPAC Name[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] carbamate;hydrochloride
SMILESCl.NC(=O)Oc1ccc2c(c1)CC(NC[C@H](O)COc1ccccc1)CCC2
InChIInChI=1S/C21H26N2O4.ClH/c22-21(25)27-20-10-9-15-5-4-6-17(11-16(15)12-20)23-13-18(24)14-26-19-7-2-1-3-8-19;/h1-3,7-10,12,17-18,23-24H,4-6,11,13-14H2,(H2,22,25);1H/t17?,18-;/m0./s1
InChIKeyUJBKWPPKONOQHZ-SZOUEMSFSA-N
XLogP2.84
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] carbamate;hydrochloride with MolForge

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Related Compounds

ethyl 2-[[(6S)-6-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;hydrochloride
CID 70131486
N-[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]acetamide
CID 69330059
3-[[6-[(2-hydroxy-3-phenoxypropyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methylamino]propanoic acid;dihydrochloride
CID 69329308
3-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methylamino]propanoic acid;dihydrochloride
CID 69329309
N-[2-(dimethylamino)ethyl]-2-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetamide;dihydrochloride
CID 69330596
1-[4-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol;hydrochloride
CID 14750973
2-[[6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid
CID 18007434
(2R)-1-(cyclopentylamino)-3-[4-[(2R)-3-(cyclopentylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 7454139
(2S)-1-amino-3-phenoxy-1-(3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-2-ol;hydrochloride
CID 70180730
2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 11363638
2-[[6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid;hydrate;hydrochloride
CID 69028181
1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]ethanone;hydrochloride
CID 2966544

Frequently Asked Questions

What is the IUPAC name of [6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] carbamate;hydrochloride?
The IUPAC name of [6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] carbamate;hydrochloride (CID 18340064) is [6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] carbamate;hydrochloride.
What is the SMILES notation for [6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] carbamate;hydrochloride?
The canonical SMILES for [6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] carbamate;hydrochloride is Cl.NC(=O)Oc1ccc2c(c1)CC(NC[C@H](O)COc1ccccc1)CCC2.
What is the InChIKey of [6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] carbamate;hydrochloride?
The InChIKey is UJBKWPPKONOQHZ-SZOUEMSFSA-N. The full InChI is InChI=1S/C21H26N2O4.ClH/c22-21(25)27-20-10-9-15-5-4-6-17(11-16(15)12-20)23-13-18(24)14-26-19-7-2-1-3-8-19;/h1-3,7-10,12,17-18,23-24H,4-6,11,13-14H2,(H2,22,25);1H/t17?,18-;/m0./s1.
What are the key properties of [6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] carbamate;hydrochloride?
[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] carbamate;hydrochloride has a molecular weight of 406.91 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] carbamate;hydrochloride is sourced from PubChem (CID 18340064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).