(1R)-3-[(R)-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methylamino]-hydroxymethyl]cyclopentan-1-ol

C16H22N4O2 — CID 177349072

IUPAC(1R)-3-[(R)-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methylamino]-hydroxymethyl]cyclopentan-1-ol
SMILESNc1ncc(-c2ccc(CN[C@H](O)C3CC[C@@H](O)C3)cc2)[nH]1
InChIInChI=1S/C16H22N4O2/c17-16-19-9-14(20-16)11-3-1-10(2-4-11)8-18-15(22)12-5-6-13(21)7-12/h1-4,9,12-13,15,18,21-22H,5-8H2,(H3,17,19,20)/t12?,13-,15-/m1/s1
InChIKeyMDLPLGJHZABPSZ-JYRZLJSNSA-N
MW302.38 g/mol
LogP1.23
Rot. Bonds5

About (1R)-3-[(R)-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methylamino]-hydroxymethyl]cyclopentan-1-ol

(1R)-3-[(R)-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methylamino]-hydroxymethyl]cyclopentan-1-ol (PubChem CID 177349072) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is (1R)-3-[(R)-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methylamino]-hydroxymethyl]cyclopentan-1-ol.

Molecular Properties

Compound Name(1R)-3-[(R)-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methylamino]-hydroxymethyl]cyclopentan-1-ol
PubChem CID177349072
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name(1R)-3-[(R)-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methylamino]-hydroxymethyl]cyclopentan-1-ol
SMILESNc1ncc(-c2ccc(CN[C@H](O)C3CC[C@@H](O)C3)cc2)[nH]1
InChIInChI=1S/C16H22N4O2/c17-16-19-9-14(20-16)11-3-1-10(2-4-11)8-18-15(22)12-5-6-13(21)7-12/h1-4,9,12-13,15,18,21-22H,5-8H2,(H3,17,19,20)/t12?,13-,15-/m1/s1
InChIKeyMDLPLGJHZABPSZ-JYRZLJSNSA-N
XLogP1.23
TPSA107.19 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(oxan-4-yl)phenyl]acetamide;thiohydroxylamine
CID 177349308
N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(4-ethylphenyl)phenyl]acetamide
CID 177349338
(Z)-N'-[4-(2-amino-1H-imidazol-5-yl)phenyl]-1-cyclopropylethene-1,2-diamine
CID 143872642
N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[6-(4-chlorophenyl)-3-pyridinyl]acetamide;thiohydroxylamine
CID 177349019
N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[6-(piperidin-4-ylsulfonylamino)-3-pyridinyl]acetamide
CID 177349144
N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(3,5-dimethylphenyl)phenyl]acetamide;thiohydroxylamine
CID 177349139
N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-(3-phenyl-2,3-dihydro-1H-indol-5-yl)acetamide
CID 177349013
5-phenyl-1H-imidazol-2-amine;propane
CID 143872640
bis(5-(4-bromophenyl)-1H-imidazol-2-amine);sulfuric acid
CID 121229057
4-(2-amino-1H-imidazol-5-yl)benzoic acid;hydrochloride
CID 69483664
5-(4-ethoxyphenyl)-1H-imidazol-2-amine
CID 12733698
(S)-cyclopropyl-[5-(4-fluorophenyl)-1H-imidazol-2-yl]methanamine
CID 67214433

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[(R)-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methylamino]-hydroxymethyl]cyclopentan-1-ol?
The IUPAC name of (1R)-3-[(R)-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methylamino]-hydroxymethyl]cyclopentan-1-ol (CID 177349072) is (1R)-3-[(R)-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methylamino]-hydroxymethyl]cyclopentan-1-ol.
What is the SMILES notation for (1R)-3-[(R)-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methylamino]-hydroxymethyl]cyclopentan-1-ol?
The canonical SMILES for (1R)-3-[(R)-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methylamino]-hydroxymethyl]cyclopentan-1-ol is Nc1ncc(-c2ccc(CN[C@H](O)C3CC[C@@H](O)C3)cc2)[nH]1.
What is the InChIKey of (1R)-3-[(R)-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methylamino]-hydroxymethyl]cyclopentan-1-ol?
The InChIKey is MDLPLGJHZABPSZ-JYRZLJSNSA-N. The full InChI is InChI=1S/C16H22N4O2/c17-16-19-9-14(20-16)11-3-1-10(2-4-11)8-18-15(22)12-5-6-13(21)7-12/h1-4,9,12-13,15,18,21-22H,5-8H2,(H3,17,19,20)/t12?,13-,15-/m1/s1.
What are the key properties of (1R)-3-[(R)-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methylamino]-hydroxymethyl]cyclopentan-1-ol?
(1R)-3-[(R)-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methylamino]-hydroxymethyl]cyclopentan-1-ol has a molecular weight of 302.38 g/mol, XLogP of 1.23, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-[(R)-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methylamino]-hydroxymethyl]cyclopentan-1-ol is sourced from PubChem (CID 177349072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).