2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]phenyl]guanidine;hydrochloride

C20H32ClN5O2 — CID 142742922

IUPAC2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]phenyl]guanidine;hydrochloride
SMILESCOc1cc(C(=O)N2CCC(N3CCC(C)CC3)CC2)ccc1N=C(N)N.Cl
InChIInChI=1S/C20H31N5O2.ClH/c1-14-5-9-24(10-6-14)16-7-11-25(12-8-16)19(26)15-3-4-17(23-20(21)22)18(13-15)27-2;/h3-4,13-14,16H,5-12H2,1-2H3,(H4,21,22,23);1H
InChIKeyPHGCCGXQEAGSMJ-UHFFFAOYSA-N
MW409.96 g/mol
LogP2.36
Rot. Bonds4

About 2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]phenyl]guanidine;hydrochloride

2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]phenyl]guanidine;hydrochloride (PubChem CID 142742922) has the molecular formula C20H32ClN5O2 and a molecular weight of 409.96 g/mol. Its IUPAC name is 2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]phenyl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]phenyl]guanidine;hydrochloride
PubChem CID142742922
Molecular FormulaC20H32ClN5O2
Molecular Weight409.96 g/mol
Exact Mass409.22
IUPAC Name2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]phenyl]guanidine;hydrochloride
SMILESCOc1cc(C(=O)N2CCC(N3CCC(C)CC3)CC2)ccc1N=C(N)N.Cl
InChIInChI=1S/C20H31N5O2.ClH/c1-14-5-9-24(10-6-14)16-7-11-25(12-8-16)19(26)15-3-4-17(23-20(21)22)18(13-15)27-2;/h3-4,13-14,16H,5-12H2,1-2H3,(H4,21,22,23);1H
InChIKeyPHGCCGXQEAGSMJ-UHFFFAOYSA-N
XLogP2.36
TPSA97.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]phenyl]guanidine
CID 142742923
2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl]guanidine
CID 123698522
(3,4-dimethoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749717
(3,4-dimethylphenyl)-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90616508
(3,4-dimethoxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 110725273
(3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226218
(4-cyclohexylpiperazin-1-yl)-(3-methoxy-4-methylphenyl)methanone
CID 142234561
(3,4-dimethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 60818753
N-tert-butyl-2-methoxy-5-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 29261965
(4-cyclopropylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110708525
(3,4-dimethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646390
(2R)-1-[1-(3-methoxy-4-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 94822612

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]phenyl]guanidine;hydrochloride?
The IUPAC name of 2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]phenyl]guanidine;hydrochloride (CID 142742922) is 2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]phenyl]guanidine;hydrochloride.
What is the SMILES notation for 2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]phenyl]guanidine;hydrochloride?
The canonical SMILES for 2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]phenyl]guanidine;hydrochloride is COc1cc(C(=O)N2CCC(N3CCC(C)CC3)CC2)ccc1N=C(N)N.Cl.
What is the InChIKey of 2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]phenyl]guanidine;hydrochloride?
The InChIKey is PHGCCGXQEAGSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2.ClH/c1-14-5-9-24(10-6-14)16-7-11-25(12-8-16)19(26)15-3-4-17(23-20(21)22)18(13-15)27-2;/h3-4,13-14,16H,5-12H2,1-2H3,(H4,21,22,23);1H.
What are the key properties of 2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]phenyl]guanidine;hydrochloride?
2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]phenyl]guanidine;hydrochloride has a molecular weight of 409.96 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]phenyl]guanidine;hydrochloride is sourced from PubChem (CID 142742922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).