2-[[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]methyl]benzoic acid;hydrochloride

C28H38ClNO2 — CID 45260549

IUPAC2-[[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]methyl]benzoic acid;hydrochloride
SMILESCC(C)c1ccc2c(c1)CCC1[C@](C)(CNCc3ccccc3C(=O)O)CCC[C@]21C.Cl
InChIInChI=1S/C28H37NO2.ClH/c1-19(2)20-10-12-24-21(16-20)11-13-25-27(3,14-7-15-28(24,25)4)18-29-17-22-8-5-6-9-23(22)26(30)31;/h5-6,8-10,12,16,19,25,29H,7,11,13-15,17-18H2,1-4H3,(H,30,31);1H/t25?,27-,28+;/m0./s1
InChIKeyUGVWMAKUVVTWKY-XGUQNKHNSA-N
MW456.07 g/mol
LogP6.73
Rot. Bonds6

About 2-[[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]methyl]benzoic acid;hydrochloride

2-[[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]methyl]benzoic acid;hydrochloride (PubChem CID 45260549) has the molecular formula C28H38ClNO2 and a molecular weight of 456.07 g/mol. Its IUPAC name is 2-[[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]methyl]benzoic acid;hydrochloride
PubChem CID45260549
Molecular FormulaC28H38ClNO2
Molecular Weight456.07 g/mol
Exact Mass455.26
IUPAC Name2-[[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]methyl]benzoic acid;hydrochloride
SMILESCC(C)c1ccc2c(c1)CCC1[C@](C)(CNCc3ccccc3C(=O)O)CCC[C@]21C.Cl
InChIInChI=1S/C28H37NO2.ClH/c1-19(2)20-10-12-24-21(16-20)11-13-25-27(3,14-7-15-28(24,25)4)18-29-17-22-8-5-6-9-23(22)26(30)31;/h5-6,8-10,12,16,19,25,29H,7,11,13-15,17-18H2,1-4H3,(H,30,31);1H/t25?,27-,28+;/m0./s1
InChIKeyUGVWMAKUVVTWKY-XGUQNKHNSA-N
XLogP6.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.07
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]methyl]benzoic acid;hydrochloride with MolForge

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Related Compounds

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CID 66773650
2-[4-[(Pentanoylamino)methyl]phenyl]benzoic acid
CID 144527428
4-[[(3,4-Dimethylbenzoyl)amino]methyl]benzoic acid
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CID 137651853
4-[[(4-Tert-butylbenzoyl)amino]methyl]-2-methylbenzoic acid
CID 137651997
4-[[(3-Phenylbenzoyl)amino]methyl]benzoic acid
CID 137653822
3-(1-Adamantylmethylcarbamoyl)naphthalene-2-carboxylic acid
CID 10618720
4-{[(Naphthalene-2-carbonyl)amino]methyl}benzoic acid
CID 17171920
2-[4-[[(3-Methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 23080067
(R)-(-)-N-[1-(1-Naphthyl)ethyl]phthalamic acid
CID 853685

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 2-[[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]methyl]benzoic acid;hydrochloride (CID 45260549) is 2-[[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 2-[[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 2-[[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]methyl]benzoic acid;hydrochloride is CC(C)c1ccc2c(c1)CCC1[C@](C)(CNCc3ccccc3C(=O)O)CCC[C@]21C.Cl.
What is the InChIKey of 2-[[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]methyl]benzoic acid;hydrochloride?
The InChIKey is UGVWMAKUVVTWKY-XGUQNKHNSA-N. The full InChI is InChI=1S/C28H37NO2.ClH/c1-19(2)20-10-12-24-21(16-20)11-13-25-27(3,14-7-15-28(24,25)4)18-29-17-22-8-5-6-9-23(22)26(30)31;/h5-6,8-10,12,16,19,25,29H,7,11,13-15,17-18H2,1-4H3,(H,30,31);1H/t25?,27-,28+;/m0./s1.
What are the key properties of 2-[[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]methyl]benzoic acid;hydrochloride?
2-[[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]methyl]benzoic acid;hydrochloride has a molecular weight of 456.07 g/mol, XLogP of 6.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 45260549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).