N'-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]propane-1,3-diamine

C19H26ClN5O — CID 67630488

IUPACN'-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]propane-1,3-diamine
SMILESNCCCNc1cc(-c2cncc(NCC3CCOCC3)c2)c(Cl)cn1
InChIInChI=1S/C19H26ClN5O/c20-18-13-25-19(23-5-1-4-21)9-17(18)15-8-16(12-22-11-15)24-10-14-2-6-26-7-3-14/h8-9,11-14,24H,1-7,10,21H2,(H,23,25)
InChIKeyTUIHLGIQAFUWDM-UHFFFAOYSA-N
MW375.90 g/mol
LogP3.40
Rot. Bonds8

About N'-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]propane-1,3-diamine

N'-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]propane-1,3-diamine (PubChem CID 67630488) has the molecular formula C19H26ClN5O and a molecular weight of 375.90 g/mol. Its IUPAC name is N'-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]propane-1,3-diamine
PubChem CID67630488
Molecular FormulaC19H26ClN5O
Molecular Weight375.90 g/mol
Exact Mass375.18
IUPAC NameN'-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]propane-1,3-diamine
SMILESNCCCNc1cc(-c2cncc(NCC3CCOCC3)c2)c(Cl)cn1
InChIInChI=1S/C19H26ClN5O/c20-18-13-25-19(23-5-1-4-21)9-17(18)15-8-16(12-22-11-15)24-10-14-2-6-26-7-3-14/h8-9,11-14,24H,1-7,10,21H2,(H,23,25)
InChIKeyTUIHLGIQAFUWDM-UHFFFAOYSA-N
XLogP3.40
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 53.40
H-Bond Donors ≤ 53
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 N'-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]propane-1,3-diamine?
The IUPAC name of N'-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]propane-1,3-diamine (CID 67630488) is N'-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]propane-1,3-diamine.
What is the SMILES notation for N'-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]propane-1,3-diamine?
The canonical SMILES for N'-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]propane-1,3-diamine is NCCCNc1cc(-c2cncc(NCC3CCOCC3)c2)c(Cl)cn1.
What is the InChIKey of N'-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]propane-1,3-diamine?
The InChIKey is TUIHLGIQAFUWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O/c20-18-13-25-19(23-5-1-4-21)9-17(18)15-8-16(12-22-11-15)24-10-14-2-6-26-7-3-14/h8-9,11-14,24H,1-7,10,21H2,(H,23,25).
What are the key properties of N'-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]propane-1,3-diamine?
N'-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]propane-1,3-diamine has a molecular weight of 375.90 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]propane-1,3-diamine is sourced from PubChem (CID 67630488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).