N-[1-[4-[[1-[(9-ethylcarbazol-3-yl)methyl]piperidin-4-yl]methyl]phenyl]ethenyl]-3-(2-methylpiperidin-1-yl)propan-1-amine

C38H50N4 — CID 89223669

IUPACN-[1-[4-[[1-[(9-ethylcarbazol-3-yl)methyl]piperidin-4-yl]methyl]phenyl]ethenyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
SMILESC=C(NCCCN1CCCCC1C)c1ccc(CC2CCN(Cc3ccc4c(c3)c3ccccc3n4CC)CC2)cc1
InChIInChI=1S/C38H50N4/c1-4-42-37-12-6-5-11-35(37)36-27-33(15-18-38(36)42)28-40-24-19-32(20-25-40)26-31-13-16-34(17-14-31)30(3)39-21-9-23-41-22-8-7-10-29(41)2/h5-6,11-18,27,29,32,39H,3-4,7-10,19-26,28H2,1-2H3
InChIKeyFHWUFACMNQEWTJ-UHFFFAOYSA-N
MW562.85 g/mol
LogP8.09
Rot. Bonds11

About N-[1-[4-[[1-[(9-ethylcarbazol-3-yl)methyl]piperidin-4-yl]methyl]phenyl]ethenyl]-3-(2-methylpiperidin-1-yl)propan-1-amine

N-[1-[4-[[1-[(9-ethylcarbazol-3-yl)methyl]piperidin-4-yl]methyl]phenyl]ethenyl]-3-(2-methylpiperidin-1-yl)propan-1-amine (PubChem CID 89223669) has the molecular formula C38H50N4 and a molecular weight of 562.85 g/mol. Its IUPAC name is N-[1-[4-[[1-[(9-ethylcarbazol-3-yl)methyl]piperidin-4-yl]methyl]phenyl]ethenyl]-3-(2-methylpiperidin-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[1-[4-[[1-[(9-ethylcarbazol-3-yl)methyl]piperidin-4-yl]methyl]phenyl]ethenyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
PubChem CID89223669
Molecular FormulaC38H50N4
Molecular Weight562.85 g/mol
Exact Mass562.40
IUPAC NameN-[1-[4-[[1-[(9-ethylcarbazol-3-yl)methyl]piperidin-4-yl]methyl]phenyl]ethenyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
SMILESC=C(NCCCN1CCCCC1C)c1ccc(CC2CCN(Cc3ccc4c(c3)c3ccccc3n4CC)CC2)cc1
InChIInChI=1S/C38H50N4/c1-4-42-37-12-6-5-11-35(37)36-27-33(15-18-38(36)42)28-40-24-19-32(20-25-40)26-31-13-16-34(17-14-31)30(3)39-21-9-23-41-22-8-7-10-29(41)2/h5-6,11-18,27,29,32,39H,3-4,7-10,19-26,28H2,1-2H3
InChIKeyFHWUFACMNQEWTJ-UHFFFAOYSA-N
XLogP8.09
TPSA23.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.85
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[1-[4-[[1-[(9-ethylcarbazol-3-yl)methyl]piperidin-4-yl]methyl]phenyl]ethenyl]-3-(2-methylpiperidin-1-yl)propan-1-amine?
The IUPAC name of N-[1-[4-[[1-[(9-ethylcarbazol-3-yl)methyl]piperidin-4-yl]methyl]phenyl]ethenyl]-3-(2-methylpiperidin-1-yl)propan-1-amine (CID 89223669) is N-[1-[4-[[1-[(9-ethylcarbazol-3-yl)methyl]piperidin-4-yl]methyl]phenyl]ethenyl]-3-(2-methylpiperidin-1-yl)propan-1-amine.
What is the SMILES notation for N-[1-[4-[[1-[(9-ethylcarbazol-3-yl)methyl]piperidin-4-yl]methyl]phenyl]ethenyl]-3-(2-methylpiperidin-1-yl)propan-1-amine?
The canonical SMILES for N-[1-[4-[[1-[(9-ethylcarbazol-3-yl)methyl]piperidin-4-yl]methyl]phenyl]ethenyl]-3-(2-methylpiperidin-1-yl)propan-1-amine is C=C(NCCCN1CCCCC1C)c1ccc(CC2CCN(Cc3ccc4c(c3)c3ccccc3n4CC)CC2)cc1.
What is the InChIKey of N-[1-[4-[[1-[(9-ethylcarbazol-3-yl)methyl]piperidin-4-yl]methyl]phenyl]ethenyl]-3-(2-methylpiperidin-1-yl)propan-1-amine?
The InChIKey is FHWUFACMNQEWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N4/c1-4-42-37-12-6-5-11-35(37)36-27-33(15-18-38(36)42)28-40-24-19-32(20-25-40)26-31-13-16-34(17-14-31)30(3)39-21-9-23-41-22-8-7-10-29(41)2/h5-6,11-18,27,29,32,39H,3-4,7-10,19-26,28H2,1-2H3.
What are the key properties of N-[1-[4-[[1-[(9-ethylcarbazol-3-yl)methyl]piperidin-4-yl]methyl]phenyl]ethenyl]-3-(2-methylpiperidin-1-yl)propan-1-amine?
N-[1-[4-[[1-[(9-ethylcarbazol-3-yl)methyl]piperidin-4-yl]methyl]phenyl]ethenyl]-3-(2-methylpiperidin-1-yl)propan-1-amine has a molecular weight of 562.85 g/mol, XLogP of 8.09, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[1-[(9-ethylcarbazol-3-yl)methyl]piperidin-4-yl]methyl]phenyl]ethenyl]-3-(2-methylpiperidin-1-yl)propan-1-amine is sourced from PubChem (CID 89223669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).