N-[[4-(2-butyl-4H-imidazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-[2-(cyclopropylmethyl)-4H-imidazol-5-yl]aniline

C28H37N5 — CID 155063949

IUPACN-[[4-(2-butyl-4H-imidazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-[2-(cyclopropylmethyl)-4H-imidazol-5-yl]aniline
SMILESCCCCC1=NCC(C23CCC(CNc4cccc(C5=NC(CC6CC6)=NC5)c4)(CC2)C3)=N1
InChIInChI=1S/C28H37N5/c1-2-3-7-25-30-17-24(33-25)28-12-10-27(18-28,11-13-28)19-31-22-6-4-5-21(15-22)23-16-29-26(32-23)14-20-8-9-20/h4-6,15,20,31H,2-3,7-14,16-19H2,1H3
InChIKeyROEZTPJCFXODBX-UHFFFAOYSA-N
MW443.64 g/mol
LogP6.09
Rot. Bonds10

About N-[[4-(2-butyl-4H-imidazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-[2-(cyclopropylmethyl)-4H-imidazol-5-yl]aniline

N-[[4-(2-butyl-4H-imidazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-[2-(cyclopropylmethyl)-4H-imidazol-5-yl]aniline (PubChem CID 155063949) has the molecular formula C28H37N5 and a molecular weight of 443.64 g/mol. Its IUPAC name is N-[[4-(2-butyl-4H-imidazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-[2-(cyclopropylmethyl)-4H-imidazol-5-yl]aniline.

Molecular Properties

Compound NameN-[[4-(2-butyl-4H-imidazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-[2-(cyclopropylmethyl)-4H-imidazol-5-yl]aniline
PubChem CID155063949
Molecular FormulaC28H37N5
Molecular Weight443.64 g/mol
Exact Mass443.30
IUPAC NameN-[[4-(2-butyl-4H-imidazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-[2-(cyclopropylmethyl)-4H-imidazol-5-yl]aniline
SMILESCCCCC1=NCC(C23CCC(CNc4cccc(C5=NC(CC6CC6)=NC5)c4)(CC2)C3)=N1
InChIInChI=1S/C28H37N5/c1-2-3-7-25-30-17-24(33-25)28-12-10-27(18-28,11-13-28)19-31-22-6-4-5-21(15-22)23-16-29-26(32-23)14-20-8-9-20/h4-6,15,20,31H,2-3,7-14,16-19H2,1H3
InChIKeyROEZTPJCFXODBX-UHFFFAOYSA-N
XLogP6.09
TPSA61.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.64
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[4-(2-butyl-4H-imidazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-[2-(cyclopropylmethyl)-4H-imidazol-5-yl]aniline with MolForge

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Launch Full Analysis

Related Compounds

N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-(3-cyclopropyl-1,2-oxazol-5-yl)aniline
CID 155063258
N-[[4-(5-bromopyrimidin-2-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-(2-ethoxypyrimidin-5-yl)aniline
CID 155064109
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-ethoxy-4-pyridinyl)aniline
CID 154683223
4-[[3-(2-ethoxypyrimidin-5-yl)anilino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 154683134
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(5-cyclopropyl-1,2-oxazol-3-yl)aniline
CID 154683618
3-(2-methoxy-4-pyridinyl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
CID 154683613
methyl 4-[(3-methylanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 174359757
1-[(3-butylanilino)methyl]cyclohexan-1-ol
CID 90045580
N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(3-cyclopropyl-1,2-oxazol-5-yl)aniline
CID 154683602
methyl 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 154683004
N-(cyclopropylmethyl)-3-(1-methyltetrazol-5-yl)aniline
CID 43687184
1-[(3-aminoanilino)methyl]-4-ethylcyclohexan-1-ol
CID 65116709

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-butyl-4H-imidazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-[2-(cyclopropylmethyl)-4H-imidazol-5-yl]aniline?
The IUPAC name of N-[[4-(2-butyl-4H-imidazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-[2-(cyclopropylmethyl)-4H-imidazol-5-yl]aniline (CID 155063949) is N-[[4-(2-butyl-4H-imidazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-[2-(cyclopropylmethyl)-4H-imidazol-5-yl]aniline.
What is the SMILES notation for N-[[4-(2-butyl-4H-imidazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-[2-(cyclopropylmethyl)-4H-imidazol-5-yl]aniline?
The canonical SMILES for N-[[4-(2-butyl-4H-imidazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-[2-(cyclopropylmethyl)-4H-imidazol-5-yl]aniline is CCCCC1=NCC(C23CCC(CNc4cccc(C5=NC(CC6CC6)=NC5)c4)(CC2)C3)=N1.
What is the InChIKey of N-[[4-(2-butyl-4H-imidazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-[2-(cyclopropylmethyl)-4H-imidazol-5-yl]aniline?
The InChIKey is ROEZTPJCFXODBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5/c1-2-3-7-25-30-17-24(33-25)28-12-10-27(18-28,11-13-28)19-31-22-6-4-5-21(15-22)23-16-29-26(32-23)14-20-8-9-20/h4-6,15,20,31H,2-3,7-14,16-19H2,1H3.
What are the key properties of N-[[4-(2-butyl-4H-imidazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-[2-(cyclopropylmethyl)-4H-imidazol-5-yl]aniline?
N-[[4-(2-butyl-4H-imidazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-[2-(cyclopropylmethyl)-4H-imidazol-5-yl]aniline has a molecular weight of 443.64 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-butyl-4H-imidazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-[2-(cyclopropylmethyl)-4H-imidazol-5-yl]aniline is sourced from PubChem (CID 155063949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).