(1Z,3Z)-N'-[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]buta-1,3-diene-1,4-diamine

C25H37N5O2 — CID 143570621

IUPAC(1Z,3Z)-N'-[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]buta-1,3-diene-1,4-diamine
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(N/C=C\C=C/N)CC3)noc12
InChIInChI=1S/C25H37N5O2/c1-29(2)17-22-24(31-18-20-5-6-20)10-8-21-23(28-32-25(21)22)9-7-19-11-15-30(16-12-19)27-14-4-3-13-26/h3-4,8,10,13-14,19-20,27H,5-7,9,11-12,15-18,26H2,1-2H3/b13-3-,14-4-
InChIKeyNYWDCJVJXOMJKV-JJNPTMGBSA-N
MW439.60 g/mol
LogP3.81
Rot. Bonds11

About (1Z,3Z)-N'-[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]buta-1,3-diene-1,4-diamine

(1Z,3Z)-N'-[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]buta-1,3-diene-1,4-diamine (PubChem CID 143570621) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is (1Z,3Z)-N'-[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]buta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1Z,3Z)-N'-[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]buta-1,3-diene-1,4-diamine
PubChem CID143570621
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC Name(1Z,3Z)-N'-[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]buta-1,3-diene-1,4-diamine
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(N/C=C\C=C/N)CC3)noc12
InChIInChI=1S/C25H37N5O2/c1-29(2)17-22-24(31-18-20-5-6-20)10-8-21-23(28-32-25(21)22)9-7-19-11-15-30(16-12-19)27-14-4-3-13-26/h3-4,8,10,13-14,19-20,27H,5-7,9,11-12,15-18,26H2,1-2H3/b13-3-,14-4-
InChIKeyNYWDCJVJXOMJKV-JJNPTMGBSA-N
XLogP3.81
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-N'-[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]buta-1,3-diene-1,4-diamine?
The IUPAC name of (1Z,3Z)-N'-[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]buta-1,3-diene-1,4-diamine (CID 143570621) is (1Z,3Z)-N'-[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]buta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1Z,3Z)-N'-[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]buta-1,3-diene-1,4-diamine?
The canonical SMILES for (1Z,3Z)-N'-[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]buta-1,3-diene-1,4-diamine is CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(N/C=C\C=C/N)CC3)noc12.
What is the InChIKey of (1Z,3Z)-N'-[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]buta-1,3-diene-1,4-diamine?
The InChIKey is NYWDCJVJXOMJKV-JJNPTMGBSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-29(2)17-22-24(31-18-20-5-6-20)10-8-21-23(28-32-25(21)22)9-7-19-11-15-30(16-12-19)27-14-4-3-13-26/h3-4,8,10,13-14,19-20,27H,5-7,9,11-12,15-18,26H2,1-2H3/b13-3-,14-4-.
What are the key properties of (1Z,3Z)-N'-[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]buta-1,3-diene-1,4-diamine?
(1Z,3Z)-N'-[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]buta-1,3-diene-1,4-diamine has a molecular weight of 439.60 g/mol, XLogP of 3.81, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-N'-[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]buta-1,3-diene-1,4-diamine is sourced from PubChem (CID 143570621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).