[4-amino-4-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-tert-butylcarbamic acid

C18H28N4O3 — CID 155229255

IUPAC[4-amino-4-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-tert-butylcarbamic acid
SMILESCOc1cccc2c1nc(C(N)CCCN(C(=O)O)C(C)(C)C)n2C
InChIInChI=1S/C18H28N4O3/c1-18(2,3)22(17(23)24)11-7-8-12(19)16-20-15-13(21(16)4)9-6-10-14(15)25-5/h6,9-10,12H,7-8,11,19H2,1-5H3,(H,23,24)
InChIKeyVQRKMHJDDNPOJX-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.14
Rot. Bonds6

About [4-amino-4-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-tert-butylcarbamic acid

[4-amino-4-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-tert-butylcarbamic acid (PubChem CID 155229255) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is [4-amino-4-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[4-amino-4-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-tert-butylcarbamic acid
PubChem CID155229255
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name[4-amino-4-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-tert-butylcarbamic acid
SMILESCOc1cccc2c1nc(C(N)CCCN(C(=O)O)C(C)(C)C)n2C
InChIInChI=1S/C18H28N4O3/c1-18(2,3)22(17(23)24)11-7-8-12(19)16-20-15-13(21(16)4)9-6-10-14(15)25-5/h6,9-10,12H,7-8,11,19H2,1-5H3,(H,23,24)
InChIKeyVQRKMHJDDNPOJX-UHFFFAOYSA-N
XLogP3.14
TPSA93.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-amino-2-(3-methoxyphenyl)ethyl]-tert-butylcarbamic acid
CID 89499594
4-methoxy-1-methylbenzimidazole-2-carbaldehyde
CID 82404130
methyl 3-cyano-2-[2-[cyclohexyl(phenyl)methyl]-4-methoxybenzimidazol-1-yl]propanoate
CID 54459122
2-[[(1S)-7-chloro-6-imino-1-(4-methoxy-1-methylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid
CID 159476180
tert-butyl-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-2-yl]carbamic acid
CID 66839242
4-methoxy-1-methyl-2-(trifluoromethyl)benzimidazole
CID 18316636
1-(1-cyclopropylpropan-2-yl)-4-methoxybenzimidazol-2-amine
CID 113393056
1-(6-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)butane-1,4-diamine
CID 146314810
2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]propanamide
CID 113393109
2-amino-N-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]phenyl]-N-methylacetamide
CID 10764741
N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
CID 134580796
5-methoxy-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 115023393

Frequently Asked Questions

What is the IUPAC name of [4-amino-4-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-tert-butylcarbamic acid?
The IUPAC name of [4-amino-4-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-tert-butylcarbamic acid (CID 155229255) is [4-amino-4-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-tert-butylcarbamic acid.
What is the SMILES notation for [4-amino-4-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-tert-butylcarbamic acid?
The canonical SMILES for [4-amino-4-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-tert-butylcarbamic acid is COc1cccc2c1nc(C(N)CCCN(C(=O)O)C(C)(C)C)n2C.
What is the InChIKey of [4-amino-4-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-tert-butylcarbamic acid?
The InChIKey is VQRKMHJDDNPOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-18(2,3)22(17(23)24)11-7-8-12(19)16-20-15-13(21(16)4)9-6-10-14(15)25-5/h6,9-10,12H,7-8,11,19H2,1-5H3,(H,23,24).
What are the key properties of [4-amino-4-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-tert-butylcarbamic acid?
[4-amino-4-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-tert-butylcarbamic acid has a molecular weight of 348.45 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-4-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-tert-butylcarbamic acid is sourced from PubChem (CID 155229255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).