tert-butyl 4-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]cyclohexane-1-carboxylate

C24H39N3O2 — CID 97253338

IUPACtert-butyl 4-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]cyclohexane-1-carboxylate
SMILESC[C@H](NC1CCC(C(=O)OC(C)(C)C)CC1)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C24H39N3O2/c1-18(19-8-12-22(13-9-19)27-16-14-26(5)15-17-27)25-21-10-6-20(7-11-21)23(28)29-24(2,3)4/h8-9,12-13,18,20-21,25H,6-7,10-11,14-17H2,1-5H3/t18-,20?,21?/m0/s1
InChIKeyNVWBQYFPWINGRV-PELRDEGISA-N
MW401.60 g/mol
LogP3.99
Rot. Bonds5

About tert-butyl 4-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]cyclohexane-1-carboxylate

tert-butyl 4-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]cyclohexane-1-carboxylate (PubChem CID 97253338) has the molecular formula C24H39N3O2 and a molecular weight of 401.60 g/mol. Its IUPAC name is tert-butyl 4-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]cyclohexane-1-carboxylate
PubChem CID97253338
Molecular FormulaC24H39N3O2
Molecular Weight401.60 g/mol
Exact Mass401.30
IUPAC Nametert-butyl 4-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]cyclohexane-1-carboxylate
SMILESC[C@H](NC1CCC(C(=O)OC(C)(C)C)CC1)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C24H39N3O2/c1-18(19-8-12-22(13-9-19)27-16-14-26(5)15-17-27)25-21-10-6-20(7-11-21)23(28)29-24(2,3)4/h8-9,12-13,18,20-21,25H,6-7,10-11,14-17H2,1-5H3/t18-,20?,21?/m0/s1
InChIKeyNVWBQYFPWINGRV-PELRDEGISA-N
XLogP3.99
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]cyclohexane-1-carboxylate (CID 97253338) is tert-butyl 4-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]cyclohexane-1-carboxylate is C[C@H](NC1CCC(C(=O)OC(C)(C)C)CC1)c1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]cyclohexane-1-carboxylate?
The InChIKey is NVWBQYFPWINGRV-PELRDEGISA-N. The full InChI is InChI=1S/C24H39N3O2/c1-18(19-8-12-22(13-9-19)27-16-14-26(5)15-17-27)25-21-10-6-20(7-11-21)23(28)29-24(2,3)4/h8-9,12-13,18,20-21,25H,6-7,10-11,14-17H2,1-5H3/t18-,20?,21?/m0/s1.
What are the key properties of tert-butyl 4-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]cyclohexane-1-carboxylate?
tert-butyl 4-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]cyclohexane-1-carboxylate has a molecular weight of 401.60 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 97253338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).