1-(N-methylanilino)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]propan-2-ol

C24H33N3O — CID 129279700

IUPAC1-(N-methylanilino)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]propan-2-ol
SMILESCN(CC(O)CN1CCC(N[C@@H]2C[C@H]2c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C24H33N3O/c1-26(21-10-6-3-7-11-21)17-22(28)18-27-14-12-20(13-15-27)25-24-16-23(24)19-8-4-2-5-9-19/h2-11,20,22-25,28H,12-18H2,1H3/t22?,23-,24+/m0/s1
InChIKeyAYSVJNWKIRRHFG-YDUIRMPASA-N
MW379.55 g/mol
LogP3.09
Rot. Bonds8

About 1-(N-methylanilino)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]propan-2-ol

1-(N-methylanilino)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]propan-2-ol (PubChem CID 129279700) has the molecular formula C24H33N3O and a molecular weight of 379.55 g/mol. Its IUPAC name is 1-(N-methylanilino)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(N-methylanilino)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]propan-2-ol
PubChem CID129279700
Molecular FormulaC24H33N3O
Molecular Weight379.55 g/mol
Exact Mass379.26
IUPAC Name1-(N-methylanilino)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]propan-2-ol
SMILESCN(CC(O)CN1CCC(N[C@@H]2C[C@H]2c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C24H33N3O/c1-26(21-10-6-3-7-11-21)17-22(28)18-27-14-12-20(13-15-27)25-24-16-23(24)19-8-4-2-5-9-19/h2-11,20,22-25,28H,12-18H2,1H3/t22?,23-,24+/m0/s1
InChIKeyAYSVJNWKIRRHFG-YDUIRMPASA-N
XLogP3.09
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(N-methylanilino)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]propan-2-ol?
The IUPAC name of 1-(N-methylanilino)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]propan-2-ol (CID 129279700) is 1-(N-methylanilino)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(N-methylanilino)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]propan-2-ol?
The canonical SMILES for 1-(N-methylanilino)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]propan-2-ol is CN(CC(O)CN1CCC(N[C@@H]2C[C@H]2c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of 1-(N-methylanilino)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]propan-2-ol?
The InChIKey is AYSVJNWKIRRHFG-YDUIRMPASA-N. The full InChI is InChI=1S/C24H33N3O/c1-26(21-10-6-3-7-11-21)17-22(28)18-27-14-12-20(13-15-27)25-24-16-23(24)19-8-4-2-5-9-19/h2-11,20,22-25,28H,12-18H2,1H3/t22?,23-,24+/m0/s1.
What are the key properties of 1-(N-methylanilino)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]propan-2-ol?
1-(N-methylanilino)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]propan-2-ol has a molecular weight of 379.55 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-methylanilino)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 129279700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).