1-[4-(aminomethyl)phenyl]-3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]imidazolidin-2-one;dihydrochloride

C32H38Cl2N6O — CID 174516347

IUPAC1-[4-(aminomethyl)phenyl]-3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]imidazolidin-2-one;dihydrochloride
SMILESCc1ccc2c(N3CCN(CCc4cccc(N5CCN(c6ccc(CN)cc6)C5=O)c4)CC3)cccc2n1.Cl.Cl
InChIInChI=1S/C32H36N6O.2ClH/c1-24-8-13-29-30(34-24)6-3-7-31(29)36-18-16-35(17-19-36)15-14-25-4-2-5-28(22-25)38-21-20-37(32(38)39)27-11-9-26(23-33)10-12-27;;/h2-13,22H,14-21,23,33H2,1H3;2*1H
InChIKeyWIQHXDMEQJIVBY-UHFFFAOYSA-N
MW593.60 g/mol
LogP5.66
Rot. Bonds7

About 1-[4-(aminomethyl)phenyl]-3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]imidazolidin-2-one;dihydrochloride

1-[4-(aminomethyl)phenyl]-3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]imidazolidin-2-one;dihydrochloride (PubChem CID 174516347) has the molecular formula C32H38Cl2N6O and a molecular weight of 593.60 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]-3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]imidazolidin-2-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]-3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]imidazolidin-2-one;dihydrochloride
PubChem CID174516347
Molecular FormulaC32H38Cl2N6O
Molecular Weight593.60 g/mol
Exact Mass592.25
IUPAC Name1-[4-(aminomethyl)phenyl]-3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]imidazolidin-2-one;dihydrochloride
SMILESCc1ccc2c(N3CCN(CCc4cccc(N5CCN(c6ccc(CN)cc6)C5=O)c4)CC3)cccc2n1.Cl.Cl
InChIInChI=1S/C32H36N6O.2ClH/c1-24-8-13-29-30(34-24)6-3-7-31(29)36-18-16-35(17-19-36)15-14-25-4-2-5-28(22-25)38-21-20-37(32(38)39)27-11-9-26(23-33)10-12-27;;/h2-13,22H,14-21,23,33H2,1H3;2*1H
InChIKeyWIQHXDMEQJIVBY-UHFFFAOYSA-N
XLogP5.66
TPSA68.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.60
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]-3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]imidazolidin-2-one;dihydrochloride?
The IUPAC name of 1-[4-(aminomethyl)phenyl]-3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]imidazolidin-2-one;dihydrochloride (CID 174516347) is 1-[4-(aminomethyl)phenyl]-3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]imidazolidin-2-one;dihydrochloride.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]-3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]imidazolidin-2-one;dihydrochloride?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]-3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]imidazolidin-2-one;dihydrochloride is Cc1ccc2c(N3CCN(CCc4cccc(N5CCN(c6ccc(CN)cc6)C5=O)c4)CC3)cccc2n1.Cl.Cl.
What is the InChIKey of 1-[4-(aminomethyl)phenyl]-3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]imidazolidin-2-one;dihydrochloride?
The InChIKey is WIQHXDMEQJIVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O.2ClH/c1-24-8-13-29-30(34-24)6-3-7-31(29)36-18-16-35(17-19-36)15-14-25-4-2-5-28(22-25)38-21-20-37(32(38)39)27-11-9-26(23-33)10-12-27;;/h2-13,22H,14-21,23,33H2,1H3;2*1H.
What are the key properties of 1-[4-(aminomethyl)phenyl]-3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]imidazolidin-2-one;dihydrochloride?
1-[4-(aminomethyl)phenyl]-3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]imidazolidin-2-one;dihydrochloride has a molecular weight of 593.60 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]-3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]imidazolidin-2-one;dihydrochloride is sourced from PubChem (CID 174516347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).