(3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine

C21H23N5 — CID 155619559

IUPAC(3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine
SMILES[C-]#[N+]c1ccc(Cn2c(N3CC[C@@H](C)[C@H](N)C3)nc3ccccc32)cc1
InChIInChI=1S/C21H23N5/c1-15-11-12-25(14-18(15)22)21-24-19-5-3-4-6-20(19)26(21)13-16-7-9-17(23-2)10-8-16/h3-10,15,18H,11-14,22H2,1H3/t15-,18-/m1/s1
InChIKeyJCWVMXZYTGUJBI-CRAIPNDOSA-N
MW345.45 g/mol
LogP3.81
Rot. Bonds3

About (3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine

(3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine (PubChem CID 155619559) has the molecular formula C21H23N5 and a molecular weight of 345.45 g/mol. Its IUPAC name is (3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine
PubChem CID155619559
Molecular FormulaC21H23N5
Molecular Weight345.45 g/mol
Exact Mass345.20
IUPAC Name(3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine
SMILES[C-]#[N+]c1ccc(Cn2c(N3CC[C@@H](C)[C@H](N)C3)nc3ccccc32)cc1
InChIInChI=1S/C21H23N5/c1-15-11-12-25(14-18(15)22)21-24-19-5-3-4-6-20(19)26(21)13-16-7-9-17(23-2)10-8-16/h3-10,15,18H,11-14,22H2,1H3/t15-,18-/m1/s1
InChIKeyJCWVMXZYTGUJBI-CRAIPNDOSA-N
XLogP3.81
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine;2,2,2-trifluoroacetic acid
CID 158879807
(3S)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619552
(3R,4R)-4-fluoro-1-[5-isocyano-1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619739
(3R,4R)-4-fluoro-1-[3-[(4-isocyanophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]piperidin-3-amine
CID 155619690
(3S)-1-[1-[(6-isocyano-3-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619598
1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-ol
CID 71648335
(3R,4S)-4-fluoro-1-[1-[(1S)-1-(4-isocyanophenyl)ethyl]benzimidazol-2-yl]piperidin-3-amine;hydrochloride
CID 161366373
(3S)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-ol
CID 97114323
(4R)-4-fluoro-1-[5-isocyano-1-[(5-methylpyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 158151673
1-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-ol
CID 71634624
(3R,4R)-4-fluoro-1-[6-isocyano-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619544
1-[1-[(4-chloro-3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155142908

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine?
The IUPAC name of (3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine (CID 155619559) is (3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine?
The canonical SMILES for (3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine is [C-]#[N+]c1ccc(Cn2c(N3CC[C@@H](C)[C@H](N)C3)nc3ccccc32)cc1.
What is the InChIKey of (3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine?
The InChIKey is JCWVMXZYTGUJBI-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H23N5/c1-15-11-12-25(14-18(15)22)21-24-19-5-3-4-6-20(19)26(21)13-16-7-9-17(23-2)10-8-16/h3-10,15,18H,11-14,22H2,1H3/t15-,18-/m1/s1.
What are the key properties of (3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine?
(3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine has a molecular weight of 345.45 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine is sourced from PubChem (CID 155619559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).