1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethyl-1-[2-[(2-propan-2-ylphenyl)methylamino]ethyl]urea;dihydrobromide

C22H34Br2N4O — CID 70587987

IUPAC1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethyl-1-[2-[(2-propan-2-ylphenyl)methylamino]ethyl]urea;dihydrobromide
SMILESBr.Br.Cc1cc(C)nc(N(CCNCc2ccccc2C(C)C)C(=O)N(C)C)c1
InChIInChI=1S/C22H32N4O.2BrH/c1-16(2)20-10-8-7-9-19(20)15-23-11-12-26(22(27)25(5)6)21-14-17(3)13-18(4)24-21;;/h7-10,13-14,16,23H,11-12,15H2,1-6H3;2*1H
InChIKeyZQIJWPPDZUXTRT-UHFFFAOYSA-N
MW530.35 g/mol
LogP5.26
Rot. Bonds7

About 1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethyl-1-[2-[(2-propan-2-ylphenyl)methylamino]ethyl]urea;dihydrobromide

1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethyl-1-[2-[(2-propan-2-ylphenyl)methylamino]ethyl]urea;dihydrobromide (PubChem CID 70587987) has the molecular formula C22H34Br2N4O and a molecular weight of 530.35 g/mol. Its IUPAC name is 1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethyl-1-[2-[(2-propan-2-ylphenyl)methylamino]ethyl]urea;dihydrobromide.

Molecular Properties

Compound Name1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethyl-1-[2-[(2-propan-2-ylphenyl)methylamino]ethyl]urea;dihydrobromide
PubChem CID70587987
Molecular FormulaC22H34Br2N4O
Molecular Weight530.35 g/mol
Exact Mass528.11
IUPAC Name1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethyl-1-[2-[(2-propan-2-ylphenyl)methylamino]ethyl]urea;dihydrobromide
SMILESBr.Br.Cc1cc(C)nc(N(CCNCc2ccccc2C(C)C)C(=O)N(C)C)c1
InChIInChI=1S/C22H32N4O.2BrH/c1-16(2)20-10-8-7-9-19(20)15-23-11-12-26(22(27)25(5)6)21-14-17(3)13-18(4)24-21;;/h7-10,13-14,16,23H,11-12,15H2,1-6H3;2*1H
InChIKeyZQIJWPPDZUXTRT-UHFFFAOYSA-N
XLogP5.26
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.35
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(2-propan-2-ylphenyl)propan-2-one
CID 21115419
N-[2-[N-acetyl-2,6-di(propan-2-yl)anilino]ethyl]-2-(2-methylphenyl)acetamide
CID 113063126
1-(4,6-dimethyl-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]urea;hydrochloride
CID 12857665
ethane;N-methyl-1-(2-propan-2-ylphenyl)methanamine
CID 177247543
3-[(2-methylphenyl)methylamino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 109019326
N-hydroxy-2-(2-propan-2-ylphenyl)acetamide
CID 142619078
2-[2-(dimethylamino)ethylamino]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 2112763
N-(4,6-dimethyl-2-pyridinyl)-N-(4-oxobutyl)acetamide
CID 12857675
1-[2-(dimethylamino)ethyl]-1-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3,3-dimethylurea;dihydrobromide
CID 23349888
N-[[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methyl]ethanamine
CID 102926107
N-[(2-methyl-8-propan-2-ylquinolin-4-yl)methyl]ethanamine
CID 82448033
2-[(2-methylphenyl)methyl]-3-[(2-propan-2-ylphenyl)methylamino]propan-1-ol
CID 166383552

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethyl-1-[2-[(2-propan-2-ylphenyl)methylamino]ethyl]urea;dihydrobromide?
The IUPAC name of 1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethyl-1-[2-[(2-propan-2-ylphenyl)methylamino]ethyl]urea;dihydrobromide (CID 70587987) is 1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethyl-1-[2-[(2-propan-2-ylphenyl)methylamino]ethyl]urea;dihydrobromide.
What is the SMILES notation for 1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethyl-1-[2-[(2-propan-2-ylphenyl)methylamino]ethyl]urea;dihydrobromide?
The canonical SMILES for 1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethyl-1-[2-[(2-propan-2-ylphenyl)methylamino]ethyl]urea;dihydrobromide is Br.Br.Cc1cc(C)nc(N(CCNCc2ccccc2C(C)C)C(=O)N(C)C)c1.
What is the InChIKey of 1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethyl-1-[2-[(2-propan-2-ylphenyl)methylamino]ethyl]urea;dihydrobromide?
The InChIKey is ZQIJWPPDZUXTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O.2BrH/c1-16(2)20-10-8-7-9-19(20)15-23-11-12-26(22(27)25(5)6)21-14-17(3)13-18(4)24-21;;/h7-10,13-14,16,23H,11-12,15H2,1-6H3;2*1H.
What are the key properties of 1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethyl-1-[2-[(2-propan-2-ylphenyl)methylamino]ethyl]urea;dihydrobromide?
1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethyl-1-[2-[(2-propan-2-ylphenyl)methylamino]ethyl]urea;dihydrobromide has a molecular weight of 530.35 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethyl-2-pyridinyl)-3,3-dimethyl-1-[2-[(2-propan-2-ylphenyl)methylamino]ethyl]urea;dihydrobromide is sourced from PubChem (CID 70587987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).