N'-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-(methylamino)-5-[4-(pyrrolidin-1-ylmethyl)phenyl]thiophene-2-carboximidamide

C29H40N4OSSi — CID 136506223

IUPACN'-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-(methylamino)-5-[4-(pyrrolidin-1-ylmethyl)phenyl]thiophene-2-carboximidamide
SMILESCNc1cc(-c2ccc(CN3CCCC3)cc2)sc1/C(N)=N/c1cccc(O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C29H40N4OSSi/c1-29(2,3)36(5,6)34-24-11-9-10-23(18-24)32-28(30)27-25(31-4)19-26(35-27)22-14-12-21(13-15-22)20-33-16-7-8-17-33/h9-15,18-19,31H,7-8,16-17,20H2,1-6H3,(H2,30,32)
InChIKeyVAFZVYYCDHBBKC-UHFFFAOYSA-N
MW520.82 g/mol
LogP7.47
Rot. Bonds8

About N'-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-(methylamino)-5-[4-(pyrrolidin-1-ylmethyl)phenyl]thiophene-2-carboximidamide

N'-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-(methylamino)-5-[4-(pyrrolidin-1-ylmethyl)phenyl]thiophene-2-carboximidamide (PubChem CID 136506223) has the molecular formula C29H40N4OSSi and a molecular weight of 520.82 g/mol. Its IUPAC name is N'-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-(methylamino)-5-[4-(pyrrolidin-1-ylmethyl)phenyl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-(methylamino)-5-[4-(pyrrolidin-1-ylmethyl)phenyl]thiophene-2-carboximidamide
PubChem CID136506223
Molecular FormulaC29H40N4OSSi
Molecular Weight520.82 g/mol
Exact Mass520.27
IUPAC NameN'-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-(methylamino)-5-[4-(pyrrolidin-1-ylmethyl)phenyl]thiophene-2-carboximidamide
SMILESCNc1cc(-c2ccc(CN3CCCC3)cc2)sc1/C(N)=N/c1cccc(O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C29H40N4OSSi/c1-29(2,3)36(5,6)34-24-11-9-10-23(18-24)32-28(30)27-25(31-4)19-26(35-27)22-14-12-21(13-15-22)20-33-16-7-8-17-33/h9-15,18-19,31H,7-8,16-17,20H2,1-6H3,(H2,30,32)
InChIKeyVAFZVYYCDHBBKC-UHFFFAOYSA-N
XLogP7.47
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.82
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide
CID 123170886
N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 89449345
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111087103
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111251740
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111250476
1-benzylpiperidine;methanamine;N-methyl-3-phenylmethoxyaniline
CID 145071102
3-(carbamoylamino)-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide
CID 10270770
5-(3-methoxyphenyl)-1-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazole
CID 70981613
2-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 119847245
4-methyl-2-[4-(piperidin-1-ylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 39161115
3-[[5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-thieno[3,2-c]pyrazol-3-yl]amino]phenol
CID 89489581
2-(4-methoxyphenyl)-4-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 24550651

Frequently Asked Questions

What is the IUPAC name of N'-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-(methylamino)-5-[4-(pyrrolidin-1-ylmethyl)phenyl]thiophene-2-carboximidamide?
The IUPAC name of N'-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-(methylamino)-5-[4-(pyrrolidin-1-ylmethyl)phenyl]thiophene-2-carboximidamide (CID 136506223) is N'-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-(methylamino)-5-[4-(pyrrolidin-1-ylmethyl)phenyl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-(methylamino)-5-[4-(pyrrolidin-1-ylmethyl)phenyl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-(methylamino)-5-[4-(pyrrolidin-1-ylmethyl)phenyl]thiophene-2-carboximidamide is CNc1cc(-c2ccc(CN3CCCC3)cc2)sc1/C(N)=N/c1cccc(O[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of N'-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-(methylamino)-5-[4-(pyrrolidin-1-ylmethyl)phenyl]thiophene-2-carboximidamide?
The InChIKey is VAFZVYYCDHBBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4OSSi/c1-29(2,3)36(5,6)34-24-11-9-10-23(18-24)32-28(30)27-25(31-4)19-26(35-27)22-14-12-21(13-15-22)20-33-16-7-8-17-33/h9-15,18-19,31H,7-8,16-17,20H2,1-6H3,(H2,30,32).
What are the key properties of N'-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-(methylamino)-5-[4-(pyrrolidin-1-ylmethyl)phenyl]thiophene-2-carboximidamide?
N'-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-(methylamino)-5-[4-(pyrrolidin-1-ylmethyl)phenyl]thiophene-2-carboximidamide has a molecular weight of 520.82 g/mol, XLogP of 7.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-(methylamino)-5-[4-(pyrrolidin-1-ylmethyl)phenyl]thiophene-2-carboximidamide is sourced from PubChem (CID 136506223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).