N-[(4-aminocyclohexyl)methyl]-4-[4-[3,4-bis(iodomethoxy)phenyl]piperazin-1-yl]aniline

C25H34I2N4O2 — CID 89093667

IUPACN-[(4-aminocyclohexyl)methyl]-4-[4-[3,4-bis(iodomethoxy)phenyl]piperazin-1-yl]aniline
SMILESNC1CCC(CNc2ccc(N3CCN(c4ccc(OCI)c(OCI)c4)CC3)cc2)CC1
InChIInChI=1S/C25H34I2N4O2/c26-17-32-24-10-9-23(15-25(24)33-18-27)31-13-11-30(12-14-31)22-7-5-21(6-8-22)29-16-19-1-3-20(28)4-2-19/h5-10,15,19-20,29H,1-4,11-14,16-18,28H2
InChIKeyGLQFPMODUMPVJU-UHFFFAOYSA-N
MW676.38 g/mol
LogP5.49
Rot. Bonds9

About N-[(4-aminocyclohexyl)methyl]-4-[4-[3,4-bis(iodomethoxy)phenyl]piperazin-1-yl]aniline

N-[(4-aminocyclohexyl)methyl]-4-[4-[3,4-bis(iodomethoxy)phenyl]piperazin-1-yl]aniline (PubChem CID 89093667) has the molecular formula C25H34I2N4O2 and a molecular weight of 676.38 g/mol. Its IUPAC name is N-[(4-aminocyclohexyl)methyl]-4-[4-[3,4-bis(iodomethoxy)phenyl]piperazin-1-yl]aniline.

Molecular Properties

Compound NameN-[(4-aminocyclohexyl)methyl]-4-[4-[3,4-bis(iodomethoxy)phenyl]piperazin-1-yl]aniline
PubChem CID89093667
Molecular FormulaC25H34I2N4O2
Molecular Weight676.38 g/mol
Exact Mass676.08
IUPAC NameN-[(4-aminocyclohexyl)methyl]-4-[4-[3,4-bis(iodomethoxy)phenyl]piperazin-1-yl]aniline
SMILESNC1CCC(CNc2ccc(N3CCN(c4ccc(OCI)c(OCI)c4)CC3)cc2)CC1
InChIInChI=1S/C25H34I2N4O2/c26-17-32-24-10-9-23(15-25(24)33-18-27)31-13-11-30(12-14-31)22-7-5-21(6-8-22)29-16-19-1-3-20(28)4-2-19/h5-10,15,19-20,29H,1-4,11-14,16-18,28H2
InChIKeyGLQFPMODUMPVJU-UHFFFAOYSA-N
XLogP5.49
TPSA62.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.38
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-aminocyclohexyl)methyl]-4-[4-[3,4-bis(iodomethoxy)phenyl]piperazin-1-yl]aniline?
The IUPAC name of N-[(4-aminocyclohexyl)methyl]-4-[4-[3,4-bis(iodomethoxy)phenyl]piperazin-1-yl]aniline (CID 89093667) is N-[(4-aminocyclohexyl)methyl]-4-[4-[3,4-bis(iodomethoxy)phenyl]piperazin-1-yl]aniline.
What is the SMILES notation for N-[(4-aminocyclohexyl)methyl]-4-[4-[3,4-bis(iodomethoxy)phenyl]piperazin-1-yl]aniline?
The canonical SMILES for N-[(4-aminocyclohexyl)methyl]-4-[4-[3,4-bis(iodomethoxy)phenyl]piperazin-1-yl]aniline is NC1CCC(CNc2ccc(N3CCN(c4ccc(OCI)c(OCI)c4)CC3)cc2)CC1.
What is the InChIKey of N-[(4-aminocyclohexyl)methyl]-4-[4-[3,4-bis(iodomethoxy)phenyl]piperazin-1-yl]aniline?
The InChIKey is GLQFPMODUMPVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34I2N4O2/c26-17-32-24-10-9-23(15-25(24)33-18-27)31-13-11-30(12-14-31)22-7-5-21(6-8-22)29-16-19-1-3-20(28)4-2-19/h5-10,15,19-20,29H,1-4,11-14,16-18,28H2.
What are the key properties of N-[(4-aminocyclohexyl)methyl]-4-[4-[3,4-bis(iodomethoxy)phenyl]piperazin-1-yl]aniline?
N-[(4-aminocyclohexyl)methyl]-4-[4-[3,4-bis(iodomethoxy)phenyl]piperazin-1-yl]aniline has a molecular weight of 676.38 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminocyclohexyl)methyl]-4-[4-[3,4-bis(iodomethoxy)phenyl]piperazin-1-yl]aniline is sourced from PubChem (CID 89093667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).