(3S)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine

C20H21N5 — CID 155619552

IUPAC(3S)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine
SMILES[C-]#[N+]c1ccc(Cn2c(N3CCC[C@H](N)C3)nc3ccccc32)cc1
InChIInChI=1S/C20H21N5/c1-22-17-10-8-15(9-11-17)13-25-19-7-3-2-6-18(19)23-20(25)24-12-4-5-16(21)14-24/h2-3,6-11,16H,4-5,12-14,21H2/t16-/m0/s1
InChIKeyLIVMIBCINDNUES-INIZCTEOSA-N
MW331.42 g/mol
LogP3.56
Rot. Bonds3

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

(3S)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine (PubChem CID 155619552) has the molecular formula C20H21N5 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3S)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine
PubChem CID155619552
Molecular FormulaC20H21N5
Molecular Weight331.42 g/mol
Exact Mass331.18
IUPAC Name(3S)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine
SMILES[C-]#[N+]c1ccc(Cn2c(N3CCC[C@H](N)C3)nc3ccccc32)cc1
InChIInChI=1S/C20H21N5/c1-22-17-10-8-15(9-11-17)13-25-19-7-3-2-6-18(19)23-20(25)24-12-4-5-16(21)14-24/h2-3,6-11,16H,4-5,12-14,21H2/t16-/m0/s1
InChIKeyLIVMIBCINDNUES-INIZCTEOSA-N
XLogP3.56
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.56
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)-1-[1-[(6-isocyano-3-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619598
(3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine
CID 155619559
1-[1-[(4-chloro-3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155142908
(3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine;2,2,2-trifluoroacetic acid
CID 158879807
(3R,4R)-4-fluoro-1-[5-isocyano-1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619739
(3S)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-ol
CID 97114323
4-[[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile
CID 97169609
(3R,4R)-4-fluoro-1-[3-[(4-isocyanophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]piperidin-3-amine
CID 155619690
(3R)-1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-ol
CID 97169373
5-[[2-(3-aminopiperidin-1-yl)benzimidazol-1-yl]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 155143074
4-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]benzonitrile
CID 155143026
1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-ol
CID 71648335

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine?
The IUPAC name of (3S)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine (CID 155619552) is (3S)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine.
What is the SMILES notation for (3S)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine?
The canonical SMILES for (3S)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine is [C-]#[N+]c1ccc(Cn2c(N3CCC[C@H](N)C3)nc3ccccc32)cc1.
What is the InChIKey of (3S)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine?
The InChIKey is LIVMIBCINDNUES-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N5/c1-22-17-10-8-15(9-11-17)13-25-19-7-3-2-6-18(19)23-20(25)24-12-4-5-16(21)14-24/h2-3,6-11,16H,4-5,12-14,21H2/t16-/m0/s1.
What are the key properties of (3S)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine?
(3S)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine has a molecular weight of 331.42 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine is sourced from PubChem (CID 155619552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).