4-(azepan-1-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]butanamide

C17H30N4O2 — CID 135098463

IUPAC4-(azepan-1-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]butanamide
SMILESCc1[nH]cnc1CN(CCO)C(=O)CCCN1CCCCCC1
InChIInChI=1S/C17H30N4O2/c1-15-16(19-14-18-15)13-21(11-12-22)17(23)7-6-10-20-8-4-2-3-5-9-20/h14,22H,2-13H2,1H3,(H,18,19)
InChIKeyIRKLXASGXDKPGP-UHFFFAOYSA-N
MW322.45 g/mol
LogP1.70
Rot. Bonds8

About 4-(azepan-1-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]butanamide

4-(azepan-1-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]butanamide (PubChem CID 135098463) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]butanamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]butanamide
PubChem CID135098463
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Name4-(azepan-1-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]butanamide
SMILESCc1[nH]cnc1CN(CCO)C(=O)CCCN1CCCCCC1
InChIInChI=1S/C17H30N4O2/c1-15-16(19-14-18-15)13-21(11-12-22)17(23)7-6-10-20-8-4-2-3-5-9-20/h14,22H,2-13H2,1H3,(H,18,19)
InChIKeyIRKLXASGXDKPGP-UHFFFAOYSA-N
XLogP1.70
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]acetamide
CID 135100516
2-(2,3-dihydro-1H-inden-1-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]acetamide
CID 135105196
N-[2-(dimethylamino)ethyl]-N-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(4-methylphenyl)propanamide
CID 135097741
N-(2-hydroxyethyl)-2-(2-methylbenzimidazol-1-yl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]propanamide
CID 135116618
3-(azocan-1-yl)-N-[(1-methylimidazol-2-yl)methyl]-N-propylpropanamide
CID 47000347
N-[2-(dimethylamino)ethyl]-5-ethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 135119559
1,4-bis[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepane
CID 101485956
N,N-diethyl-3-piperidin-1-ylpropanamide
CID 110688324
N,N-dipropyl-3-pyrrolidin-1-ylpropanamide
CID 110688187
N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-piperidin-1-ylbutanamide
CID 72907985
ethyl 4-piperidin-1-ylbutanoate
CID 14044356
4-(5-methyl-1H-imidazol-4-yl)butanoic acid
CID 565590

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]butanamide?
The IUPAC name of 4-(azepan-1-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]butanamide (CID 135098463) is 4-(azepan-1-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]butanamide.
What is the SMILES notation for 4-(azepan-1-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]butanamide?
The canonical SMILES for 4-(azepan-1-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]butanamide is Cc1[nH]cnc1CN(CCO)C(=O)CCCN1CCCCCC1.
What is the InChIKey of 4-(azepan-1-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]butanamide?
The InChIKey is IRKLXASGXDKPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-15-16(19-14-18-15)13-21(11-12-22)17(23)7-6-10-20-8-4-2-3-5-9-20/h14,22H,2-13H2,1H3,(H,18,19).
What are the key properties of 4-(azepan-1-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]butanamide?
4-(azepan-1-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]butanamide has a molecular weight of 322.45 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]butanamide is sourced from PubChem (CID 135098463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).