1-[2-[4-(4-methylpiperazin-1-yl)phenoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine

C27H38N4O — CID 129280571

IUPAC1-[2-[4-(4-methylpiperazin-1-yl)phenoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine
SMILESCN1CCN(c2ccc(OCCN3CCC(N[C@@H]4C[C@H]4c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C27H38N4O/c1-29-15-17-31(18-16-29)24-7-9-25(10-8-24)32-20-19-30-13-11-23(12-14-30)28-27-21-26(27)22-5-3-2-4-6-22/h2-10,23,26-28H,11-21H2,1H3/t26-,27+/m0/s1
InChIKeyLXEFFLNTPKQYSF-RRPNLBNLSA-N
MW434.63 g/mol
LogP3.43
Rot. Bonds8

About 1-[2-[4-(4-methylpiperazin-1-yl)phenoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine

1-[2-[4-(4-methylpiperazin-1-yl)phenoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine (PubChem CID 129280571) has the molecular formula C27H38N4O and a molecular weight of 434.63 g/mol. Its IUPAC name is 1-[2-[4-(4-methylpiperazin-1-yl)phenoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[2-[4-(4-methylpiperazin-1-yl)phenoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine
PubChem CID129280571
Molecular FormulaC27H38N4O
Molecular Weight434.63 g/mol
Exact Mass434.30
IUPAC Name1-[2-[4-(4-methylpiperazin-1-yl)phenoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine
SMILESCN1CCN(c2ccc(OCCN3CCC(N[C@@H]4C[C@H]4c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C27H38N4O/c1-29-15-17-31(18-16-29)24-7-9-25(10-8-24)32-20-19-30-13-11-23(12-14-30)28-27-21-26(27)22-5-3-2-4-6-22/h2-10,23,26-28H,11-21H2,1H3/t26-,27+/m0/s1
InChIKeyLXEFFLNTPKQYSF-RRPNLBNLSA-N
XLogP3.43
TPSA30.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]-1,3-oxazinan-2-one
CID 129279660
1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine
CID 129279734
6-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]-3H-1,3-benzoxazol-2-one
CID 129280538
2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethanol
CID 129279856
1-[2-(2,4-difluorophenoxy)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine
CID 129279690
1-[2-(2,4-dichlorophenoxy)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine
CID 129279729
(2S)-1-phenoxy-3-[4-[[(1S,2R)-2-phenylcyclopropyl]amino]piperidin-1-yl]propan-2-ol
CID 129279650
4-[2-(4-phenylpiperazin-1-yl)ethoxy]aniline
CID 15573951
1-phenyl-4-[2-(4-phenylphenoxy)ethyl]piperazine
CID 94036722
N-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethyl]benzenesulfonamide
CID 129279668
1-[1-(4-bromophenoxy)butan-2-yl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine
CID 175179470
4-methyl-1-[2-(4-piperidin-1-ylphenoxy)ethyl]piperidine
CID 129300113

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-methylpiperazin-1-yl)phenoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine?
The IUPAC name of 1-[2-[4-(4-methylpiperazin-1-yl)phenoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine (CID 129280571) is 1-[2-[4-(4-methylpiperazin-1-yl)phenoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine.
What is the SMILES notation for 1-[2-[4-(4-methylpiperazin-1-yl)phenoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine?
The canonical SMILES for 1-[2-[4-(4-methylpiperazin-1-yl)phenoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine is CN1CCN(c2ccc(OCCN3CCC(N[C@@H]4C[C@H]4c4ccccc4)CC3)cc2)CC1.
What is the InChIKey of 1-[2-[4-(4-methylpiperazin-1-yl)phenoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine?
The InChIKey is LXEFFLNTPKQYSF-RRPNLBNLSA-N. The full InChI is InChI=1S/C27H38N4O/c1-29-15-17-31(18-16-29)24-7-9-25(10-8-24)32-20-19-30-13-11-23(12-14-30)28-27-21-26(27)22-5-3-2-4-6-22/h2-10,23,26-28H,11-21H2,1H3/t26-,27+/m0/s1.
What are the key properties of 1-[2-[4-(4-methylpiperazin-1-yl)phenoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine?
1-[2-[4-(4-methylpiperazin-1-yl)phenoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine has a molecular weight of 434.63 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-methylpiperazin-1-yl)phenoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine is sourced from PubChem (CID 129280571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).