methyl 2-[(5-amino-1-benzylimidazole-4-carbonyl)amino]hexanoate

C18H24N4O3 — CID 10807407

IUPACmethyl 2-[(5-amino-1-benzylimidazole-4-carbonyl)amino]hexanoate
SMILESCCCCC(NC(=O)c1ncn(Cc2ccccc2)c1N)C(=O)OC
InChIInChI=1S/C18H24N4O3/c1-3-4-10-14(18(24)25-2)21-17(23)15-16(19)22(12-20-15)11-13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11,19H2,1-2H3,(H,21,23)
InChIKeyFUIDEHBQICEZBK-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.98
Rot. Bonds8

About methyl 2-[(5-amino-1-benzylimidazole-4-carbonyl)amino]hexanoate

methyl 2-[(5-amino-1-benzylimidazole-4-carbonyl)amino]hexanoate (PubChem CID 10807407) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is methyl 2-[(5-amino-1-benzylimidazole-4-carbonyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 2-[(5-amino-1-benzylimidazole-4-carbonyl)amino]hexanoate
PubChem CID10807407
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Namemethyl 2-[(5-amino-1-benzylimidazole-4-carbonyl)amino]hexanoate
SMILESCCCCC(NC(=O)c1ncn(Cc2ccccc2)c1N)C(=O)OC
InChIInChI=1S/C18H24N4O3/c1-3-4-10-14(18(24)25-2)21-17(23)15-16(19)22(12-20-15)11-13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11,19H2,1-2H3,(H,21,23)
InChIKeyFUIDEHBQICEZBK-UHFFFAOYSA-N
XLogP1.98
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
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methyl 2-(3-phenylprop-2-enoylamino)hexanoate
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methyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
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methyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]hexanoate
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methyl 2-[[(1S)-1-pyridin-2-ylethyl]amino]hexanoate
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chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate
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3-benzyl-5-(1-methoxyethyl)imidazol-4-amine
CID 130862307

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-amino-1-benzylimidazole-4-carbonyl)amino]hexanoate?
The IUPAC name of methyl 2-[(5-amino-1-benzylimidazole-4-carbonyl)amino]hexanoate (CID 10807407) is methyl 2-[(5-amino-1-benzylimidazole-4-carbonyl)amino]hexanoate.
What is the SMILES notation for methyl 2-[(5-amino-1-benzylimidazole-4-carbonyl)amino]hexanoate?
The canonical SMILES for methyl 2-[(5-amino-1-benzylimidazole-4-carbonyl)amino]hexanoate is CCCCC(NC(=O)c1ncn(Cc2ccccc2)c1N)C(=O)OC.
What is the InChIKey of methyl 2-[(5-amino-1-benzylimidazole-4-carbonyl)amino]hexanoate?
The InChIKey is FUIDEHBQICEZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-3-4-10-14(18(24)25-2)21-17(23)15-16(19)22(12-20-15)11-13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11,19H2,1-2H3,(H,21,23).
What are the key properties of methyl 2-[(5-amino-1-benzylimidazole-4-carbonyl)amino]hexanoate?
methyl 2-[(5-amino-1-benzylimidazole-4-carbonyl)amino]hexanoate has a molecular weight of 344.42 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-amino-1-benzylimidazole-4-carbonyl)amino]hexanoate is sourced from PubChem (CID 10807407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).