N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-(2-piperidin-2-ylethyl)formamide

C27H29BrN6O2 — CID 87452632

IUPACN-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-(2-piperidin-2-ylethyl)formamide
SMILESCn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(N(C=O)CCC4CCCCN4)c3)ccc21
InChIInChI=1S/C27H29BrN6O2/c1-33-25-10-9-22(16-24(25)32-27(33)31-21-7-5-19(28)6-8-21)36-23-11-14-30-26(17-23)34(18-35)15-12-20-4-2-3-13-29-20/h5-11,14,16-18,20,29H,2-4,12-13,15H2,1H3,(H,31,32)
InChIKeyNSAPNYWIYNBHNJ-UHFFFAOYSA-N
MW549.47 g/mol
LogP5.76
Rot. Bonds9

About N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-(2-piperidin-2-ylethyl)formamide

N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-(2-piperidin-2-ylethyl)formamide (PubChem CID 87452632) has the molecular formula C27H29BrN6O2 and a molecular weight of 549.47 g/mol. Its IUPAC name is N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-(2-piperidin-2-ylethyl)formamide.

Molecular Properties

Compound NameN-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-(2-piperidin-2-ylethyl)formamide
PubChem CID87452632
Molecular FormulaC27H29BrN6O2
Molecular Weight549.47 g/mol
Exact Mass548.15
IUPAC NameN-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-(2-piperidin-2-ylethyl)formamide
SMILESCn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(N(C=O)CCC4CCCCN4)c3)ccc21
InChIInChI=1S/C27H29BrN6O2/c1-33-25-10-9-22(16-24(25)32-27(33)31-21-7-5-19(28)6-8-21)36-23-11-14-30-26(17-23)34(18-35)15-12-20-4-2-3-13-29-20/h5-11,14,16-18,20,29H,2-4,12-13,15H2,1H3,(H,31,32)
InChIKeyNSAPNYWIYNBHNJ-UHFFFAOYSA-N
XLogP5.76
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.47
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-(2-piperidin-2-ylethyl)formamide?
The IUPAC name of N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-(2-piperidin-2-ylethyl)formamide (CID 87452632) is N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-(2-piperidin-2-ylethyl)formamide.
What is the SMILES notation for N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-(2-piperidin-2-ylethyl)formamide?
The canonical SMILES for N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-(2-piperidin-2-ylethyl)formamide is Cn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(N(C=O)CCC4CCCCN4)c3)ccc21.
What is the InChIKey of N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-(2-piperidin-2-ylethyl)formamide?
The InChIKey is NSAPNYWIYNBHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN6O2/c1-33-25-10-9-22(16-24(25)32-27(33)31-21-7-5-19(28)6-8-21)36-23-11-14-30-26(17-23)34(18-35)15-12-20-4-2-3-13-29-20/h5-11,14,16-18,20,29H,2-4,12-13,15H2,1H3,(H,31,32).
What are the key properties of N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-(2-piperidin-2-ylethyl)formamide?
N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-(2-piperidin-2-ylethyl)formamide has a molecular weight of 549.47 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-(2-piperidin-2-ylethyl)formamide is sourced from PubChem (CID 87452632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).