2-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide

C18H33N5O2 — CID 71925322

IUPAC2-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
SMILESCOCCCN1CCCN(C(C)C(=O)Nc2ccnn2C(C)C)CC1
InChIInChI=1S/C18H33N5O2/c1-15(2)23-17(7-8-19-23)20-18(24)16(3)22-11-5-9-21(12-13-22)10-6-14-25-4/h7-8,15-16H,5-6,9-14H2,1-4H3,(H,20,24)
InChIKeyZXINCEOIADNHBJ-UHFFFAOYSA-N
MW351.50 g/mol
LogP1.84
Rot. Bonds8

About 2-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide

2-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide (PubChem CID 71925322) has the molecular formula C18H33N5O2 and a molecular weight of 351.50 g/mol. Its IUPAC name is 2-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide.

Molecular Properties

Compound Name2-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
PubChem CID71925322
Molecular FormulaC18H33N5O2
Molecular Weight351.50 g/mol
Exact Mass351.26
IUPAC Name2-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
SMILESCOCCCN1CCCN(C(C)C(=O)Nc2ccnn2C(C)C)CC1
InChIInChI=1S/C18H33N5O2/c1-15(2)23-17(7-8-19-23)20-18(24)16(3)22-11-5-9-21(12-13-22)10-6-14-25-4/h7-8,15-16H,5-6,9-14H2,1-4H3,(H,20,24)
InChIKeyZXINCEOIADNHBJ-UHFFFAOYSA-N
XLogP1.84
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide?
The IUPAC name of 2-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide (CID 71925322) is 2-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide.
What is the SMILES notation for 2-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide?
The canonical SMILES for 2-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide is COCCCN1CCCN(C(C)C(=O)Nc2ccnn2C(C)C)CC1.
What is the InChIKey of 2-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide?
The InChIKey is ZXINCEOIADNHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O2/c1-15(2)23-17(7-8-19-23)20-18(24)16(3)22-11-5-9-21(12-13-22)10-6-14-25-4/h7-8,15-16H,5-6,9-14H2,1-4H3,(H,20,24).
What are the key properties of 2-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide?
2-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide has a molecular weight of 351.50 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide is sourced from PubChem (CID 71925322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).