7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-N-[(4-isocyanophenyl)methyl]-N-methyl-1,2-benzoxazol-6-amine

C30H39N5O3 — CID 58018406

IUPAC7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-N-[(4-isocyanophenyl)methyl]-N-methyl-1,2-benzoxazol-6-amine
SMILES[C-]#[N+]c1ccc(CN(C)c2ccc3c(CCC4CCN(CC5OCCO5)CC4)noc3c2CN(C)C)cc1
InChIInChI=1S/C30H39N5O3/c1-31-24-8-5-23(6-9-24)19-34(4)28-12-10-25-27(32-38-30(25)26(28)20-33(2)3)11-7-22-13-15-35(16-14-22)21-29-36-17-18-37-29/h5-6,8-10,12,22,29H,7,11,13-21H2,2-4H3
InChIKeyXWPCEIIJLVISQH-UHFFFAOYSA-N
MW517.67 g/mol
LogP5.09
Rot. Bonds10

About 7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-N-[(4-isocyanophenyl)methyl]-N-methyl-1,2-benzoxazol-6-amine

7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-N-[(4-isocyanophenyl)methyl]-N-methyl-1,2-benzoxazol-6-amine (PubChem CID 58018406) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is 7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-N-[(4-isocyanophenyl)methyl]-N-methyl-1,2-benzoxazol-6-amine.

Molecular Properties

Compound Name7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-N-[(4-isocyanophenyl)methyl]-N-methyl-1,2-benzoxazol-6-amine
PubChem CID58018406
Molecular FormulaC30H39N5O3
Molecular Weight517.67 g/mol
Exact Mass517.31
IUPAC Name7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-N-[(4-isocyanophenyl)methyl]-N-methyl-1,2-benzoxazol-6-amine
SMILES[C-]#[N+]c1ccc(CN(C)c2ccc3c(CCC4CCN(CC5OCCO5)CC4)noc3c2CN(C)C)cc1
InChIInChI=1S/C30H39N5O3/c1-31-24-8-5-23(6-9-24)19-34(4)28-12-10-25-27(32-38-30(25)26(28)20-33(2)3)11-7-22-13-15-35(16-14-22)21-29-36-17-18-37-29/h5-6,8-10,12,22,29H,7,11,13-21H2,2-4H3
InChIKeyXWPCEIIJLVISQH-UHFFFAOYSA-N
XLogP5.09
TPSA58.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-N-[(4-isocyanophenyl)methyl]-N-methyl-1,2-benzoxazol-6-amine?
The IUPAC name of 7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-N-[(4-isocyanophenyl)methyl]-N-methyl-1,2-benzoxazol-6-amine (CID 58018406) is 7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-N-[(4-isocyanophenyl)methyl]-N-methyl-1,2-benzoxazol-6-amine.
What is the SMILES notation for 7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-N-[(4-isocyanophenyl)methyl]-N-methyl-1,2-benzoxazol-6-amine?
The canonical SMILES for 7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-N-[(4-isocyanophenyl)methyl]-N-methyl-1,2-benzoxazol-6-amine is [C-]#[N+]c1ccc(CN(C)c2ccc3c(CCC4CCN(CC5OCCO5)CC4)noc3c2CN(C)C)cc1.
What is the InChIKey of 7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-N-[(4-isocyanophenyl)methyl]-N-methyl-1,2-benzoxazol-6-amine?
The InChIKey is XWPCEIIJLVISQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-31-24-8-5-23(6-9-24)19-34(4)28-12-10-25-27(32-38-30(25)26(28)20-33(2)3)11-7-22-13-15-35(16-14-22)21-29-36-17-18-37-29/h5-6,8-10,12,22,29H,7,11,13-21H2,2-4H3.
What are the key properties of 7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-N-[(4-isocyanophenyl)methyl]-N-methyl-1,2-benzoxazol-6-amine?
7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-N-[(4-isocyanophenyl)methyl]-N-methyl-1,2-benzoxazol-6-amine has a molecular weight of 517.67 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-N-[(4-isocyanophenyl)methyl]-N-methyl-1,2-benzoxazol-6-amine is sourced from PubChem (CID 58018406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).