N-[3-(3-anilinopropoxy)-4-methoxyphenyl]-4-[(oxan-4-ylamino)methyl]pyridin-2-amine;molecular hydrogen

C27H40N4O3 — CID 145385432

IUPACN-[3-(3-anilinopropoxy)-4-methoxyphenyl]-4-[(oxan-4-ylamino)methyl]pyridin-2-amine;molecular hydrogen
SMILESCOc1ccc(Nc2cc(CNC3CCOCC3)ccn2)cc1OCCCNc1ccccc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C27H34N4O3.3H2/c1-32-25-9-8-24(19-26(25)34-15-5-13-28-22-6-3-2-4-7-22)31-27-18-21(10-14-29-27)20-30-23-11-16-33-17-12-23;;;/h2-4,6-10,14,18-19,23,28,30H,5,11-13,15-17,20H2,1H3,(H,29,31);3*1H
InChIKeyFJZXFGQGOQWDRK-UHFFFAOYSA-N
MW468.64 g/mol
LogP5.72
Rot. Bonds12

About N-[3-(3-anilinopropoxy)-4-methoxyphenyl]-4-[(oxan-4-ylamino)methyl]pyridin-2-amine;molecular hydrogen

N-[3-(3-anilinopropoxy)-4-methoxyphenyl]-4-[(oxan-4-ylamino)methyl]pyridin-2-amine;molecular hydrogen (PubChem CID 145385432) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is N-[3-(3-anilinopropoxy)-4-methoxyphenyl]-4-[(oxan-4-ylamino)methyl]pyridin-2-amine;molecular hydrogen.

Molecular Properties

Compound NameN-[3-(3-anilinopropoxy)-4-methoxyphenyl]-4-[(oxan-4-ylamino)methyl]pyridin-2-amine;molecular hydrogen
PubChem CID145385432
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC NameN-[3-(3-anilinopropoxy)-4-methoxyphenyl]-4-[(oxan-4-ylamino)methyl]pyridin-2-amine;molecular hydrogen
SMILESCOc1ccc(Nc2cc(CNC3CCOCC3)ccn2)cc1OCCCNc1ccccc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C27H34N4O3.3H2/c1-32-25-9-8-24(19-26(25)34-15-5-13-28-22-6-3-2-4-7-22)31-27-18-21(10-14-29-27)20-30-23-11-16-33-17-12-23;;;/h2-4,6-10,14,18-19,23,28,30H,5,11-13,15-17,20H2,1H3,(H,29,31);3*1H
InChIKeyFJZXFGQGOQWDRK-UHFFFAOYSA-N
XLogP5.72
TPSA76.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[3-(3-anilinopropoxy)-4-methoxyphenyl]-4-[(oxan-4-ylamino)methyl]pyridin-2-amine;molecular hydrogen?
The IUPAC name of N-[3-(3-anilinopropoxy)-4-methoxyphenyl]-4-[(oxan-4-ylamino)methyl]pyridin-2-amine;molecular hydrogen (CID 145385432) is N-[3-(3-anilinopropoxy)-4-methoxyphenyl]-4-[(oxan-4-ylamino)methyl]pyridin-2-amine;molecular hydrogen.
What is the SMILES notation for N-[3-(3-anilinopropoxy)-4-methoxyphenyl]-4-[(oxan-4-ylamino)methyl]pyridin-2-amine;molecular hydrogen?
The canonical SMILES for N-[3-(3-anilinopropoxy)-4-methoxyphenyl]-4-[(oxan-4-ylamino)methyl]pyridin-2-amine;molecular hydrogen is COc1ccc(Nc2cc(CNC3CCOCC3)ccn2)cc1OCCCNc1ccccc1.[H][H].[H][H].[H][H].
What is the InChIKey of N-[3-(3-anilinopropoxy)-4-methoxyphenyl]-4-[(oxan-4-ylamino)methyl]pyridin-2-amine;molecular hydrogen?
The InChIKey is FJZXFGQGOQWDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3.3H2/c1-32-25-9-8-24(19-26(25)34-15-5-13-28-22-6-3-2-4-7-22)31-27-18-21(10-14-29-27)20-30-23-11-16-33-17-12-23;;;/h2-4,6-10,14,18-19,23,28,30H,5,11-13,15-17,20H2,1H3,(H,29,31);3*1H.
What are the key properties of N-[3-(3-anilinopropoxy)-4-methoxyphenyl]-4-[(oxan-4-ylamino)methyl]pyridin-2-amine;molecular hydrogen?
N-[3-(3-anilinopropoxy)-4-methoxyphenyl]-4-[(oxan-4-ylamino)methyl]pyridin-2-amine;molecular hydrogen has a molecular weight of 468.64 g/mol, XLogP of 5.72, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-anilinopropoxy)-4-methoxyphenyl]-4-[(oxan-4-ylamino)methyl]pyridin-2-amine;molecular hydrogen is sourced from PubChem (CID 145385432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).