N-(2-methyl-6-propan-2-ylphenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide

C25H39N5O — CID 138038502

IUPACN-(2-methyl-6-propan-2-ylphenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide
SMILESCc1cccc(C(C)C)c1NC(=O)C(C)N1CCCN(Cc2nccn2C(C)C)CC1
InChIInChI=1S/C25H39N5O/c1-18(2)22-10-7-9-20(5)24(22)27-25(31)21(6)29-13-8-12-28(15-16-29)17-23-26-11-14-30(23)19(3)4/h7,9-11,14,18-19,21H,8,12-13,15-17H2,1-6H3,(H,27,31)
InChIKeyVQCFBMGCNFGFBO-UHFFFAOYSA-N
MW425.62 g/mol
LogP4.43
Rot. Bonds7

About N-(2-methyl-6-propan-2-ylphenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide

N-(2-methyl-6-propan-2-ylphenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide (PubChem CID 138038502) has the molecular formula C25H39N5O and a molecular weight of 425.62 g/mol. Its IUPAC name is N-(2-methyl-6-propan-2-ylphenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-methyl-6-propan-2-ylphenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide
PubChem CID138038502
Molecular FormulaC25H39N5O
Molecular Weight425.62 g/mol
Exact Mass425.32
IUPAC NameN-(2-methyl-6-propan-2-ylphenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide
SMILESCc1cccc(C(C)C)c1NC(=O)C(C)N1CCCN(Cc2nccn2C(C)C)CC1
InChIInChI=1S/C25H39N5O/c1-18(2)22-10-7-9-20(5)24(22)27-25(31)21(6)29-13-8-12-28(15-16-29)17-23-26-11-14-30(23)19(3)4/h7,9-11,14,18-19,21H,8,12-13,15-17H2,1-6H3,(H,27,31)
InChIKeyVQCFBMGCNFGFBO-UHFFFAOYSA-N
XLogP4.43
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methyl-3-nitrophenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide
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2-(4-acetylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
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2-[3-(methylamino)piperidin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
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(2R)-N-cyclohexyl-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
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[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 56822581
3-(4-benzylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 109026983
(2R)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 9266285
methyl 5-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylate
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2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-methylphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-6-propan-2-ylphenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide?
The IUPAC name of N-(2-methyl-6-propan-2-ylphenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide (CID 138038502) is N-(2-methyl-6-propan-2-ylphenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for N-(2-methyl-6-propan-2-ylphenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for N-(2-methyl-6-propan-2-ylphenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide is Cc1cccc(C(C)C)c1NC(=O)C(C)N1CCCN(Cc2nccn2C(C)C)CC1.
What is the InChIKey of N-(2-methyl-6-propan-2-ylphenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide?
The InChIKey is VQCFBMGCNFGFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O/c1-18(2)22-10-7-9-20(5)24(22)27-25(31)21(6)29-13-8-12-28(15-16-29)17-23-26-11-14-30(23)19(3)4/h7,9-11,14,18-19,21H,8,12-13,15-17H2,1-6H3,(H,27,31).
What are the key properties of N-(2-methyl-6-propan-2-ylphenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide?
N-(2-methyl-6-propan-2-ylphenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide has a molecular weight of 425.62 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-6-propan-2-ylphenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 138038502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).