4-[[2-(3-morpholin-4-ylpropoxy)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide

C22H35N5O5 — CID 86692820

IUPAC4-[[2-(3-morpholin-4-ylpropoxy)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)NC(=O)C1CCC(Nc2cc(OCCCN3CCOCC3)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H35N5O5/c1-16(2)24-22(28)17-4-6-18(7-5-17)25-19-14-21(23-15-20(19)27(29)30)32-11-3-8-26-9-12-31-13-10-26/h14-18H,3-13H2,1-2H3,(H,23,25)(H,24,28)
InChIKeyDXQIPTFABSDXRB-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.59
Rot. Bonds10

About 4-[[2-(3-morpholin-4-ylpropoxy)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide

4-[[2-(3-morpholin-4-ylpropoxy)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 86692820) has the molecular formula C22H35N5O5 and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[[2-(3-morpholin-4-ylpropoxy)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(3-morpholin-4-ylpropoxy)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
PubChem CID86692820
Molecular FormulaC22H35N5O5
Molecular Weight449.55 g/mol
Exact Mass449.26
IUPAC Name4-[[2-(3-morpholin-4-ylpropoxy)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)NC(=O)C1CCC(Nc2cc(OCCCN3CCOCC3)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H35N5O5/c1-16(2)24-22(28)17-4-6-18(7-5-17)25-19-14-21(23-15-20(19)27(29)30)32-11-3-8-26-9-12-31-13-10-26/h14-18H,3-13H2,1-2H3,(H,23,25)(H,24,28)
InChIKeyDXQIPTFABSDXRB-UHFFFAOYSA-N
XLogP2.59
TPSA118.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-morpholin-4-ylpropoxy)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[2-(3-morpholin-4-ylpropoxy)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide (CID 86692820) is 4-[[2-(3-morpholin-4-ylpropoxy)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[2-(3-morpholin-4-ylpropoxy)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[2-(3-morpholin-4-ylpropoxy)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide is CC(C)NC(=O)C1CCC(Nc2cc(OCCCN3CCOCC3)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[[2-(3-morpholin-4-ylpropoxy)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is DXQIPTFABSDXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O5/c1-16(2)24-22(28)17-4-6-18(7-5-17)25-19-14-21(23-15-20(19)27(29)30)32-11-3-8-26-9-12-31-13-10-26/h14-18H,3-13H2,1-2H3,(H,23,25)(H,24,28).
What are the key properties of 4-[[2-(3-morpholin-4-ylpropoxy)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?
4-[[2-(3-morpholin-4-ylpropoxy)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 449.55 g/mol, XLogP of 2.59, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-morpholin-4-ylpropoxy)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 86692820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).