N,N-dimethyl-2-[4-[3-(4H-pyrrolo[2,1-c][1,4]benzoxazin-4-yl)-2-pyridinyl]piperazin-1-yl]ethanamine

C24H29N5O — CID 166175652

IUPACN,N-dimethyl-2-[4-[3-(4H-pyrrolo[2,1-c][1,4]benzoxazin-4-yl)-2-pyridinyl]piperazin-1-yl]ethanamine
SMILESCN(C)CCN1CCN(c2ncccc2C2Oc3ccccc3-n3cccc32)CC1
InChIInChI=1S/C24H29N5O/c1-26(2)13-14-27-15-17-28(18-16-27)24-19(7-5-11-25-24)23-21-9-6-12-29(21)20-8-3-4-10-22(20)30-23/h3-12,23H,13-18H2,1-2H3
InChIKeyUGRMZKFZDCRTLM-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.04
Rot. Bonds5

About N,N-dimethyl-2-[4-[3-(4H-pyrrolo[2,1-c][1,4]benzoxazin-4-yl)-2-pyridinyl]piperazin-1-yl]ethanamine

N,N-dimethyl-2-[4-[3-(4H-pyrrolo[2,1-c][1,4]benzoxazin-4-yl)-2-pyridinyl]piperazin-1-yl]ethanamine (PubChem CID 166175652) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[3-(4H-pyrrolo[2,1-c][1,4]benzoxazin-4-yl)-2-pyridinyl]piperazin-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[3-(4H-pyrrolo[2,1-c][1,4]benzoxazin-4-yl)-2-pyridinyl]piperazin-1-yl]ethanamine
PubChem CID166175652
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC NameN,N-dimethyl-2-[4-[3-(4H-pyrrolo[2,1-c][1,4]benzoxazin-4-yl)-2-pyridinyl]piperazin-1-yl]ethanamine
SMILESCN(C)CCN1CCN(c2ncccc2C2Oc3ccccc3-n3cccc32)CC1
InChIInChI=1S/C24H29N5O/c1-26(2)13-14-27-15-17-28(18-16-27)24-19(7-5-11-25-24)23-21-9-6-12-29(21)20-8-3-4-10-22(20)30-23/h3-12,23H,13-18H2,1-2H3
InChIKeyUGRMZKFZDCRTLM-UHFFFAOYSA-N
XLogP3.04
TPSA36.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[3-(4H-pyrrolo[2,1-c][1,4]benzoxazin-4-yl)-2-pyridinyl]piperazin-1-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-[3-(4H-pyrrolo[2,1-c][1,4]benzoxazin-4-yl)-2-pyridinyl]piperazin-1-yl]ethanamine (CID 166175652) is N,N-dimethyl-2-[4-[3-(4H-pyrrolo[2,1-c][1,4]benzoxazin-4-yl)-2-pyridinyl]piperazin-1-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-[3-(4H-pyrrolo[2,1-c][1,4]benzoxazin-4-yl)-2-pyridinyl]piperazin-1-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-[3-(4H-pyrrolo[2,1-c][1,4]benzoxazin-4-yl)-2-pyridinyl]piperazin-1-yl]ethanamine is CN(C)CCN1CCN(c2ncccc2C2Oc3ccccc3-n3cccc32)CC1.
What is the InChIKey of N,N-dimethyl-2-[4-[3-(4H-pyrrolo[2,1-c][1,4]benzoxazin-4-yl)-2-pyridinyl]piperazin-1-yl]ethanamine?
The InChIKey is UGRMZKFZDCRTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c1-26(2)13-14-27-15-17-28(18-16-27)24-19(7-5-11-25-24)23-21-9-6-12-29(21)20-8-3-4-10-22(20)30-23/h3-12,23H,13-18H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[4-[3-(4H-pyrrolo[2,1-c][1,4]benzoxazin-4-yl)-2-pyridinyl]piperazin-1-yl]ethanamine?
N,N-dimethyl-2-[4-[3-(4H-pyrrolo[2,1-c][1,4]benzoxazin-4-yl)-2-pyridinyl]piperazin-1-yl]ethanamine has a molecular weight of 403.53 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[3-(4H-pyrrolo[2,1-c][1,4]benzoxazin-4-yl)-2-pyridinyl]piperazin-1-yl]ethanamine is sourced from PubChem (CID 166175652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).