N-[2-(2-adamantylamino)ethyl]-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methylpyrrole-1-carboxamide

C30H32Cl3N3O — CID 166948999

IUPACN-[2-(2-adamantylamino)ethyl]-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methylpyrrole-1-carboxamide
SMILESCc1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)cn1C(=O)NCCNC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C30H32Cl3N3O/c1-17-28(20-2-4-23(31)5-3-20)26(25-7-6-24(32)15-27(25)33)16-36(17)30(37)35-9-8-34-29-21-11-18-10-19(13-21)14-22(29)12-18/h2-7,15-16,18-19,21-22,29,34H,8-14H2,1H3,(H,35,37)
InChIKeyKBODWYQTNDFIEM-UHFFFAOYSA-N
MW556.97 g/mol
LogP8.06
Rot. Bonds6

About N-[2-(2-adamantylamino)ethyl]-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methylpyrrole-1-carboxamide

N-[2-(2-adamantylamino)ethyl]-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methylpyrrole-1-carboxamide (PubChem CID 166948999) has the molecular formula C30H32Cl3N3O and a molecular weight of 556.97 g/mol. Its IUPAC name is N-[2-(2-adamantylamino)ethyl]-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methylpyrrole-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-adamantylamino)ethyl]-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methylpyrrole-1-carboxamide
PubChem CID166948999
Molecular FormulaC30H32Cl3N3O
Molecular Weight556.97 g/mol
Exact Mass555.16
IUPAC NameN-[2-(2-adamantylamino)ethyl]-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methylpyrrole-1-carboxamide
SMILESCc1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)cn1C(=O)NCCNC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C30H32Cl3N3O/c1-17-28(20-2-4-23(31)5-3-20)26(25-7-6-24(32)15-27(25)33)16-36(17)30(37)35-9-8-34-29-21-11-18-10-19(13-21)14-22(29)12-18/h2-7,15-16,18-19,21-22,29,34H,8-14H2,1H3,(H,35,37)
InChIKeyKBODWYQTNDFIEM-UHFFFAOYSA-N
XLogP8.06
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.97
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(2-adamantylamino)ethyl]-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methylpyrrole-1-carboxamide?
The IUPAC name of N-[2-(2-adamantylamino)ethyl]-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methylpyrrole-1-carboxamide (CID 166948999) is N-[2-(2-adamantylamino)ethyl]-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methylpyrrole-1-carboxamide.
What is the SMILES notation for N-[2-(2-adamantylamino)ethyl]-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methylpyrrole-1-carboxamide?
The canonical SMILES for N-[2-(2-adamantylamino)ethyl]-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methylpyrrole-1-carboxamide is Cc1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)cn1C(=O)NCCNC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-[2-(2-adamantylamino)ethyl]-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methylpyrrole-1-carboxamide?
The InChIKey is KBODWYQTNDFIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl3N3O/c1-17-28(20-2-4-23(31)5-3-20)26(25-7-6-24(32)15-27(25)33)16-36(17)30(37)35-9-8-34-29-21-11-18-10-19(13-21)14-22(29)12-18/h2-7,15-16,18-19,21-22,29,34H,8-14H2,1H3,(H,35,37).
What are the key properties of N-[2-(2-adamantylamino)ethyl]-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methylpyrrole-1-carboxamide?
N-[2-(2-adamantylamino)ethyl]-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methylpyrrole-1-carboxamide has a molecular weight of 556.97 g/mol, XLogP of 8.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-adamantylamino)ethyl]-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methylpyrrole-1-carboxamide is sourced from PubChem (CID 166948999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).