5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N'-ethylpyridine-3-carboximidamide

C25H34Cl2N6 — CID 53317663

IUPAC5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N'-ethylpyridine-3-carboximidamide
SMILESCC/N=C(\N)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](C)C2)c(Cl)c1
InChIInChI=1S/C25H34Cl2N6/c1-3-29-24(28)20-14-23(27)25(30-15-20)32-12-13-33(18(2)16-32)22-8-10-31(11-9-22)17-19-4-6-21(26)7-5-19/h4-7,14-15,18,22H,3,8-13,16-17H2,1-2H3,(H2,28,29)/t18-/m0/s1
InChIKeyWBNFGMNGUIDTRV-SFHVURJKSA-N
MW489.50 g/mol
LogP4.29
Rot. Bonds6

About 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N'-ethylpyridine-3-carboximidamide

5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N'-ethylpyridine-3-carboximidamide (PubChem CID 53317663) has the molecular formula C25H34Cl2N6 and a molecular weight of 489.50 g/mol. Its IUPAC name is 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N'-ethylpyridine-3-carboximidamide.

Molecular Properties

Compound Name5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N'-ethylpyridine-3-carboximidamide
PubChem CID53317663
Molecular FormulaC25H34Cl2N6
Molecular Weight489.50 g/mol
Exact Mass488.22
IUPAC Name5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N'-ethylpyridine-3-carboximidamide
SMILESCC/N=C(\N)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](C)C2)c(Cl)c1
InChIInChI=1S/C25H34Cl2N6/c1-3-29-24(28)20-14-23(27)25(30-15-20)32-12-13-33(18(2)16-32)22-8-10-31(11-9-22)17-19-4-6-21(26)7-5-19/h4-7,14-15,18,22H,3,8-13,16-17H2,1-2H3,(H2,28,29)/t18-/m0/s1
InChIKeyWBNFGMNGUIDTRV-SFHVURJKSA-N
XLogP4.29
TPSA60.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N'-ethylpyridine-3-carboximidamide?
The IUPAC name of 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N'-ethylpyridine-3-carboximidamide (CID 53317663) is 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N'-ethylpyridine-3-carboximidamide.
What is the SMILES notation for 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N'-ethylpyridine-3-carboximidamide?
The canonical SMILES for 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N'-ethylpyridine-3-carboximidamide is CC/N=C(\N)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](C)C2)c(Cl)c1.
What is the InChIKey of 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N'-ethylpyridine-3-carboximidamide?
The InChIKey is WBNFGMNGUIDTRV-SFHVURJKSA-N. The full InChI is InChI=1S/C25H34Cl2N6/c1-3-29-24(28)20-14-23(27)25(30-15-20)32-12-13-33(18(2)16-32)22-8-10-31(11-9-22)17-19-4-6-21(26)7-5-19/h4-7,14-15,18,22H,3,8-13,16-17H2,1-2H3,(H2,28,29)/t18-/m0/s1.
What are the key properties of 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N'-ethylpyridine-3-carboximidamide?
5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N'-ethylpyridine-3-carboximidamide has a molecular weight of 489.50 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N'-ethylpyridine-3-carboximidamide is sourced from PubChem (CID 53317663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).