3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide

C26H45N7O — CID 67163502

IUPAC3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide
SMILESCCCN(CCC)CCCCN1CCC(CCC(=O)N(Cc2ncc[nH]2)Cc2ncc[nH]2)CC1
InChIInChI=1S/C26H45N7O/c1-3-15-31(16-4-2)17-5-6-18-32-19-9-23(10-20-32)7-8-26(34)33(21-24-27-11-12-28-24)22-25-29-13-14-30-25/h11-14,23H,3-10,15-22H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyWNJBWKJYCNUNAB-UHFFFAOYSA-N
MW471.69 g/mol
LogP4.06
Rot. Bonds16

About 3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide

3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide (PubChem CID 67163502) has the molecular formula C26H45N7O and a molecular weight of 471.69 g/mol. Its IUPAC name is 3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide
PubChem CID67163502
Molecular FormulaC26H45N7O
Molecular Weight471.69 g/mol
Exact Mass471.37
IUPAC Name3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide
SMILESCCCN(CCC)CCCCN1CCC(CCC(=O)N(Cc2ncc[nH]2)Cc2ncc[nH]2)CC1
InChIInChI=1S/C26H45N7O/c1-3-15-31(16-4-2)17-5-6-18-32-19-9-23(10-20-32)7-8-26(34)33(21-24-27-11-12-28-24)22-25-29-13-14-30-25/h11-14,23H,3-10,15-22H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyWNJBWKJYCNUNAB-UHFFFAOYSA-N
XLogP4.06
TPSA84.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.69
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide?
The IUPAC name of 3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide (CID 67163502) is 3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide?
The canonical SMILES for 3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide is CCCN(CCC)CCCCN1CCC(CCC(=O)N(Cc2ncc[nH]2)Cc2ncc[nH]2)CC1.
What is the InChIKey of 3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide?
The InChIKey is WNJBWKJYCNUNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N7O/c1-3-15-31(16-4-2)17-5-6-18-32-19-9-23(10-20-32)7-8-26(34)33(21-24-27-11-12-28-24)22-25-29-13-14-30-25/h11-14,23H,3-10,15-22H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide?
3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide has a molecular weight of 471.69 g/mol, XLogP of 4.06, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide is sourced from PubChem (CID 67163502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).