N-[2-[[3-(2-chlorophenoxy)-3-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide

C30H35ClN4O5 — CID 70061902

IUPACN-[2-[[3-(2-chlorophenoxy)-3-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide
SMILESCc1[nH]c(=O)c(C#N)cc1-c1ccc(OCCCC(=O)NCC(C)(C)NCCC(O)Oc2ccccc2Cl)cc1
InChIInChI=1S/C30H35ClN4O5/c1-20-24(17-22(18-32)29(38)35-20)21-10-12-23(13-11-21)39-16-6-9-27(36)33-19-30(2,3)34-15-14-28(37)40-26-8-5-4-7-25(26)31/h4-5,7-8,10-13,17,28,34,37H,6,9,14-16,19H2,1-3H3,(H,33,36)(H,35,38)
InChIKeyHWIPNLDHPVMQMI-UHFFFAOYSA-N
MW567.09 g/mol
LogP4.31
Rot. Bonds14

About N-[2-[[3-(2-chlorophenoxy)-3-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide

N-[2-[[3-(2-chlorophenoxy)-3-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide (PubChem CID 70061902) has the molecular formula C30H35ClN4O5 and a molecular weight of 567.09 g/mol. Its IUPAC name is N-[2-[[3-(2-chlorophenoxy)-3-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide.

Molecular Properties

Compound NameN-[2-[[3-(2-chlorophenoxy)-3-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide
PubChem CID70061902
Molecular FormulaC30H35ClN4O5
Molecular Weight567.09 g/mol
Exact Mass566.23
IUPAC NameN-[2-[[3-(2-chlorophenoxy)-3-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide
SMILESCc1[nH]c(=O)c(C#N)cc1-c1ccc(OCCCC(=O)NCC(C)(C)NCCC(O)Oc2ccccc2Cl)cc1
InChIInChI=1S/C30H35ClN4O5/c1-20-24(17-22(18-32)29(38)35-20)21-10-12-23(13-11-21)39-16-6-9-27(36)33-19-30(2,3)34-15-14-28(37)40-26-8-5-4-7-25(26)31/h4-5,7-8,10-13,17,28,34,37H,6,9,14-16,19H2,1-3H3,(H,33,36)(H,35,38)
InChIKeyHWIPNLDHPVMQMI-UHFFFAOYSA-N
XLogP4.31
TPSA136.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.09
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(2-chlorophenoxy)-3-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide?
The IUPAC name of N-[2-[[3-(2-chlorophenoxy)-3-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide (CID 70061902) is N-[2-[[3-(2-chlorophenoxy)-3-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide.
What is the SMILES notation for N-[2-[[3-(2-chlorophenoxy)-3-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide?
The canonical SMILES for N-[2-[[3-(2-chlorophenoxy)-3-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide is Cc1[nH]c(=O)c(C#N)cc1-c1ccc(OCCCC(=O)NCC(C)(C)NCCC(O)Oc2ccccc2Cl)cc1.
What is the InChIKey of N-[2-[[3-(2-chlorophenoxy)-3-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide?
The InChIKey is HWIPNLDHPVMQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O5/c1-20-24(17-22(18-32)29(38)35-20)21-10-12-23(13-11-21)39-16-6-9-27(36)33-19-30(2,3)34-15-14-28(37)40-26-8-5-4-7-25(26)31/h4-5,7-8,10-13,17,28,34,37H,6,9,14-16,19H2,1-3H3,(H,33,36)(H,35,38).
What are the key properties of N-[2-[[3-(2-chlorophenoxy)-3-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide?
N-[2-[[3-(2-chlorophenoxy)-3-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide has a molecular weight of 567.09 g/mol, XLogP of 4.31, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(2-chlorophenoxy)-3-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide is sourced from PubChem (CID 70061902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).