N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(3-methylimidazol-4-yl)ethylamino]ethylamino]benzamide

C26H36ClN5O — CID 10227074

IUPACN-(1-adamantylmethyl)-2-chloro-5-[2-[2-(3-methylimidazol-4-yl)ethylamino]ethylamino]benzamide
SMILESCn1cncc1CCNCCNc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C26H36ClN5O/c1-32-17-29-15-22(32)4-5-28-6-7-30-21-2-3-24(27)23(11-21)25(33)31-16-26-12-18-8-19(13-26)10-20(9-18)14-26/h2-3,11,15,17-20,28,30H,4-10,12-14,16H2,1H3,(H,31,33)
InChIKeyRLZBXMQAIXKSQF-UHFFFAOYSA-N
MW470.06 g/mol
LogP4.26
Rot. Bonds10

About N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(3-methylimidazol-4-yl)ethylamino]ethylamino]benzamide

N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(3-methylimidazol-4-yl)ethylamino]ethylamino]benzamide (PubChem CID 10227074) has the molecular formula C26H36ClN5O and a molecular weight of 470.06 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(3-methylimidazol-4-yl)ethylamino]ethylamino]benzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-chloro-5-[2-[2-(3-methylimidazol-4-yl)ethylamino]ethylamino]benzamide
PubChem CID10227074
Molecular FormulaC26H36ClN5O
Molecular Weight470.06 g/mol
Exact Mass469.26
IUPAC NameN-(1-adamantylmethyl)-2-chloro-5-[2-[2-(3-methylimidazol-4-yl)ethylamino]ethylamino]benzamide
SMILESCn1cncc1CCNCCNc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C26H36ClN5O/c1-32-17-29-15-22(32)4-5-28-6-7-30-21-2-3-24(27)23(11-21)25(33)31-16-26-12-18-8-19(13-26)10-20(9-18)14-26/h2-3,11,15,17-20,28,30H,4-10,12-14,16H2,1H3,(H,31,33)
InChIKeyRLZBXMQAIXKSQF-UHFFFAOYSA-N
XLogP4.26
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.06
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(3-methylimidazol-4-yl)ethylamino]ethylamino]benzamide?
The IUPAC name of N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(3-methylimidazol-4-yl)ethylamino]ethylamino]benzamide (CID 10227074) is N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(3-methylimidazol-4-yl)ethylamino]ethylamino]benzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(3-methylimidazol-4-yl)ethylamino]ethylamino]benzamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(3-methylimidazol-4-yl)ethylamino]ethylamino]benzamide is Cn1cncc1CCNCCNc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(3-methylimidazol-4-yl)ethylamino]ethylamino]benzamide?
The InChIKey is RLZBXMQAIXKSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN5O/c1-32-17-29-15-22(32)4-5-28-6-7-30-21-2-3-24(27)23(11-21)25(33)31-16-26-12-18-8-19(13-26)10-20(9-18)14-26/h2-3,11,15,17-20,28,30H,4-10,12-14,16H2,1H3,(H,31,33).
What are the key properties of N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(3-methylimidazol-4-yl)ethylamino]ethylamino]benzamide?
N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(3-methylimidazol-4-yl)ethylamino]ethylamino]benzamide has a molecular weight of 470.06 g/mol, XLogP of 4.26, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(3-methylimidazol-4-yl)ethylamino]ethylamino]benzamide is sourced from PubChem (CID 10227074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).