N-[[(4R)-7-(N-methyl-4-propan-2-ylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]pyridin-3-amine

C25H29N3O — CID 167473837

IUPACN-[[(4R)-7-(N-methyl-4-propan-2-ylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]pyridin-3-amine
SMILESCC(C)c1ccc(N(C)c2ccc3c(c2)OCC[C@H]3CNc2cccnc2)cc1
InChIInChI=1S/C25H29N3O/c1-18(2)19-6-8-22(9-7-19)28(3)23-10-11-24-20(12-14-29-25(24)15-23)16-27-21-5-4-13-26-17-21/h4-11,13,15,17-18,20,27H,12,14,16H2,1-3H3/t20-/m0/s1
InChIKeyRILIIOPNZLTAOE-FQEVSTJZSA-N
MW387.53 g/mol
LogP5.95
Rot. Bonds6

About N-[[(4R)-7-(N-methyl-4-propan-2-ylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]pyridin-3-amine

N-[[(4R)-7-(N-methyl-4-propan-2-ylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]pyridin-3-amine (PubChem CID 167473837) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is N-[[(4R)-7-(N-methyl-4-propan-2-ylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]pyridin-3-amine.

Molecular Properties

Compound NameN-[[(4R)-7-(N-methyl-4-propan-2-ylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]pyridin-3-amine
PubChem CID167473837
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC NameN-[[(4R)-7-(N-methyl-4-propan-2-ylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]pyridin-3-amine
SMILESCC(C)c1ccc(N(C)c2ccc3c(c2)OCC[C@H]3CNc2cccnc2)cc1
InChIInChI=1S/C25H29N3O/c1-18(2)19-6-8-22(9-7-19)28(3)23-10-11-24-20(12-14-29-25(24)15-23)16-27-21-5-4-13-26-17-21/h4-11,13,15,17-18,20,27H,12,14,16H2,1-3H3/t20-/m0/s1
InChIKeyRILIIOPNZLTAOE-FQEVSTJZSA-N
XLogP5.95
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(4R)-7-(N-methyl-4-propan-2-ylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]pyridin-3-amine?
The IUPAC name of N-[[(4R)-7-(N-methyl-4-propan-2-ylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]pyridin-3-amine (CID 167473837) is N-[[(4R)-7-(N-methyl-4-propan-2-ylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]pyridin-3-amine.
What is the SMILES notation for N-[[(4R)-7-(N-methyl-4-propan-2-ylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]pyridin-3-amine?
The canonical SMILES for N-[[(4R)-7-(N-methyl-4-propan-2-ylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]pyridin-3-amine is CC(C)c1ccc(N(C)c2ccc3c(c2)OCC[C@H]3CNc2cccnc2)cc1.
What is the InChIKey of N-[[(4R)-7-(N-methyl-4-propan-2-ylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]pyridin-3-amine?
The InChIKey is RILIIOPNZLTAOE-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29N3O/c1-18(2)19-6-8-22(9-7-19)28(3)23-10-11-24-20(12-14-29-25(24)15-23)16-27-21-5-4-13-26-17-21/h4-11,13,15,17-18,20,27H,12,14,16H2,1-3H3/t20-/m0/s1.
What are the key properties of N-[[(4R)-7-(N-methyl-4-propan-2-ylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]pyridin-3-amine?
N-[[(4R)-7-(N-methyl-4-propan-2-ylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]pyridin-3-amine has a molecular weight of 387.53 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R)-7-(N-methyl-4-propan-2-ylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]pyridin-3-amine is sourced from PubChem (CID 167473837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).