(1Z)-1-[4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butylidene]guanidine

C33H42N4O — CID 166057240

IUPAC(1Z)-1-[4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butylidene]guanidine
SMILES[H]/N=C(N)/N=C(/CCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H42N4O/c1-33(2,3)28-18-16-25(17-19-28)30(36-32(34)35)15-10-22-37-23-20-29(21-24-37)38-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3,(H3,34,35)/b36-30-
InChIKeyRWKRKMOVPZDGCS-BBTNWVSFSA-N
MW510.73 g/mol
LogP6.72
Rot. Bonds9

About (1Z)-1-[4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butylidene]guanidine

(1Z)-1-[4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butylidene]guanidine (PubChem CID 166057240) has the molecular formula C33H42N4O and a molecular weight of 510.73 g/mol. Its IUPAC name is (1Z)-1-[4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butylidene]guanidine.

Molecular Properties

Compound Name(1Z)-1-[4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butylidene]guanidine
PubChem CID166057240
Molecular FormulaC33H42N4O
Molecular Weight510.73 g/mol
Exact Mass510.34
IUPAC Name(1Z)-1-[4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butylidene]guanidine
SMILES[H]/N=C(N)/N=C(/CCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H42N4O/c1-33(2,3)28-18-16-25(17-19-28)30(36-32(34)35)15-10-22-37-23-20-29(21-24-37)38-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3,(H3,34,35)/b36-30-
InChIKeyRWKRKMOVPZDGCS-BBTNWVSFSA-N
XLogP6.72
TPSA74.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.73
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one;phosphoric acid
CID 67421040
but-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid
CID 67903218
2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid;methanesulfonic acid
CID 170346295
2-(diethylamino)ethyl 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate
CID 164899034
but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one
CID 70440131
[2-(dimethylamino)-2-oxoethyl] 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate
CID 175303379
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine
CID 10969393
4-[(4-tert-butylphenyl)-phenylmethoxy]-1-methylpiperidine
CID 19874379
2-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-2-(4-tert-butylbenzoyl)-1,3-dioxepine-4,7-dione
CID 156697684
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine;2-methylpropanoic acid
CID 158283333
ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate
CID 19874399
7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 139601792

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butylidene]guanidine?
The IUPAC name of (1Z)-1-[4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butylidene]guanidine (CID 166057240) is (1Z)-1-[4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butylidene]guanidine.
What is the SMILES notation for (1Z)-1-[4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butylidene]guanidine?
The canonical SMILES for (1Z)-1-[4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butylidene]guanidine is [H]/N=C(N)/N=C(/CCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (1Z)-1-[4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butylidene]guanidine?
The InChIKey is RWKRKMOVPZDGCS-BBTNWVSFSA-N. The full InChI is InChI=1S/C33H42N4O/c1-33(2,3)28-18-16-25(17-19-28)30(36-32(34)35)15-10-22-37-23-20-29(21-24-37)38-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3,(H3,34,35)/b36-30-.
What are the key properties of (1Z)-1-[4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butylidene]guanidine?
(1Z)-1-[4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butylidene]guanidine has a molecular weight of 510.73 g/mol, XLogP of 6.72, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butylidene]guanidine is sourced from PubChem (CID 166057240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).