1-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane;hydrochloride

C23H31ClN2OS — CID 157098147

IUPAC1-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane;hydrochloride
SMILESCc1cccc(C2(C(=O)N[C@H](CN3CCCC3)c3ccccc3)CC2)c1.Cl.S
InChIInChI=1S/C23H28N2O.ClH.H2S/c1-18-8-7-11-20(16-18)23(12-13-23)22(26)24-21(17-25-14-5-6-15-25)19-9-3-2-4-10-19;;/h2-4,7-11,16,21H,5-6,12-15,17H2,1H3,(H,24,26);1H;1H2/t21-;;/m1../s1
InChIKeyAOMHABKJFLBEEE-GHVWMZMZSA-N
MW419.03 g/mol
LogP4.51
Rot. Bonds6

About 1-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane;hydrochloride

1-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane;hydrochloride (PubChem CID 157098147) has the molecular formula C23H31ClN2OS and a molecular weight of 419.03 g/mol. Its IUPAC name is 1-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane;hydrochloride.

Molecular Properties

Compound Name1-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane;hydrochloride
PubChem CID157098147
Molecular FormulaC23H31ClN2OS
Molecular Weight419.03 g/mol
Exact Mass418.18
IUPAC Name1-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane;hydrochloride
SMILESCc1cccc(C2(C(=O)N[C@H](CN3CCCC3)c3ccccc3)CC2)c1.Cl.S
InChIInChI=1S/C23H28N2O.ClH.H2S/c1-18-8-7-11-20(16-18)23(12-13-23)22(26)24-21(17-25-14-5-6-15-25)19-9-3-2-4-10-19;;/h2-4,7-11,16,21H,5-6,12-15,17H2,1H3,(H,24,26);1H;1H2/t21-;;/m1../s1
InChIKeyAOMHABKJFLBEEE-GHVWMZMZSA-N
XLogP4.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.03
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane;hydrochloride?
The IUPAC name of 1-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane;hydrochloride (CID 157098147) is 1-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane;hydrochloride.
What is the SMILES notation for 1-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane;hydrochloride?
The canonical SMILES for 1-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane;hydrochloride is Cc1cccc(C2(C(=O)N[C@H](CN3CCCC3)c3ccccc3)CC2)c1.Cl.S.
What is the InChIKey of 1-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane;hydrochloride?
The InChIKey is AOMHABKJFLBEEE-GHVWMZMZSA-N. The full InChI is InChI=1S/C23H28N2O.ClH.H2S/c1-18-8-7-11-20(16-18)23(12-13-23)22(26)24-21(17-25-14-5-6-15-25)19-9-3-2-4-10-19;;/h2-4,7-11,16,21H,5-6,12-15,17H2,1H3,(H,24,26);1H;1H2/t21-;;/m1../s1.
What are the key properties of 1-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane;hydrochloride?
1-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane;hydrochloride has a molecular weight of 419.03 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane;hydrochloride is sourced from PubChem (CID 157098147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).