N,N,1,3-tetramethyl-4-[[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrazol-5-amine

C18H26N4O — CID 94823238

IUPACN,N,1,3-tetramethyl-4-[[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrazol-5-amine
SMILESCc1nn(C)c(N(C)C)c1CN[C@H]1CCCOc2ccccc21
InChIInChI=1S/C18H26N4O/c1-13-15(18(21(2)3)22(4)20-13)12-19-16-9-7-11-23-17-10-6-5-8-14(16)17/h5-6,8,10,16,19H,7,9,11-12H2,1-4H3/t16-/m0/s1
InChIKeyOYNCDYOBUYPSOP-INIZCTEOSA-N
MW314.43 g/mol
LogP2.80
Rot. Bonds4

About N,N,1,3-tetramethyl-4-[[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrazol-5-amine

N,N,1,3-tetramethyl-4-[[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrazol-5-amine (PubChem CID 94823238) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is N,N,1,3-tetramethyl-4-[[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrazol-5-amine.

Molecular Properties

Compound NameN,N,1,3-tetramethyl-4-[[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrazol-5-amine
PubChem CID94823238
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC NameN,N,1,3-tetramethyl-4-[[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrazol-5-amine
SMILESCc1nn(C)c(N(C)C)c1CN[C@H]1CCCOc2ccccc21
InChIInChI=1S/C18H26N4O/c1-13-15(18(21(2)3)22(4)20-13)12-19-16-9-7-11-23-17-10-6-5-8-14(16)17/h5-6,8,10,16,19H,7,9,11-12H2,1-4H3/t16-/m0/s1
InChIKeyOYNCDYOBUYPSOP-INIZCTEOSA-N
XLogP2.80
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N,1,3-tetramethyl-4-[[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrazol-5-amine?
The IUPAC name of N,N,1,3-tetramethyl-4-[[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrazol-5-amine (CID 94823238) is N,N,1,3-tetramethyl-4-[[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrazol-5-amine.
What is the SMILES notation for N,N,1,3-tetramethyl-4-[[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrazol-5-amine?
The canonical SMILES for N,N,1,3-tetramethyl-4-[[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrazol-5-amine is Cc1nn(C)c(N(C)C)c1CN[C@H]1CCCOc2ccccc21.
What is the InChIKey of N,N,1,3-tetramethyl-4-[[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrazol-5-amine?
The InChIKey is OYNCDYOBUYPSOP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26N4O/c1-13-15(18(21(2)3)22(4)20-13)12-19-16-9-7-11-23-17-10-6-5-8-14(16)17/h5-6,8,10,16,19H,7,9,11-12H2,1-4H3/t16-/m0/s1.
What are the key properties of N,N,1,3-tetramethyl-4-[[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrazol-5-amine?
N,N,1,3-tetramethyl-4-[[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrazol-5-amine has a molecular weight of 314.43 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,1,3-tetramethyl-4-[[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrazol-5-amine is sourced from PubChem (CID 94823238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).