N'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide

C18H23N5 — CID 163877068

IUPACN'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide
SMILESC#CCN(C(N)=NCN=C(N)C(=C)C)[C@@H]1CCc2ccccc21
InChIInChI=1S/C18H23N5/c1-4-11-23(18(20)22-12-21-17(19)13(2)3)16-10-9-14-7-5-6-8-15(14)16/h1,5-8,16H,2,9-12H2,3H3,(H2,19,21)(H2,20,22)/t16-/m1/s1
InChIKeyPPUUHTFRGKIVKU-MRXNPFEDSA-N
MW309.42 g/mol
LogP1.81
Rot. Bonds5

About N'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide

N'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide (PubChem CID 163877068) has the molecular formula C18H23N5 and a molecular weight of 309.42 g/mol. Its IUPAC name is N'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide.

Molecular Properties

Compound NameN'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide
PubChem CID163877068
Molecular FormulaC18H23N5
Molecular Weight309.42 g/mol
Exact Mass309.20
IUPAC NameN'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide
SMILESC#CCN(C(N)=NCN=C(N)C(=C)C)[C@@H]1CCc2ccccc21
InChIInChI=1S/C18H23N5/c1-4-11-23(18(20)22-12-21-17(19)13(2)3)16-10-9-14-7-5-6-8-15(14)16/h1,5-8,16H,2,9-12H2,3H3,(H2,19,21)(H2,20,22)/t16-/m1/s1
InChIKeyPPUUHTFRGKIVKU-MRXNPFEDSA-N
XLogP1.81
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl N-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-prop-2-ynylcarbamate
CID 46189995
N-methyl-N-(2-methylprop-2-enyl)-2,3-dihydro-1H-inden-1-amine
CID 134049939
[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)carbamoyl]oxymethyl pentanoate
CID 154975284
but-1-yne;N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide;N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoro-N-prop-2-ynylacetamide
CID 160692005
[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxymethyl 2,2,4-trimethylpentanoate
CID 146510375
N,N-bis(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine;methanesulfonate
CID 175678918
[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylsulfamic acid
CID 125404549
2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)sulfamic acid
CID 170458147
N-(2,3-dihydro-1H-inden-1-yl)-N-prop-2-ynylmethanesulfonamide
CID 156963728
N-(2,3-dihydro-1H-inden-1-yl)-2-(4-ethoxyphenyl)sulfanyl-N-prop-2-ynylacetamide
CID 42962233
N-(2-chloroprop-2-enyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]oxane-4-carboxamide
CID 95295946
N-(2,3-dihydro-1H-inden-1-yl)-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide
CID 155124468

Frequently Asked Questions

What is the IUPAC name of N'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide?
The IUPAC name of N'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide (CID 163877068) is N'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide.
What is the SMILES notation for N'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide?
The canonical SMILES for N'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide is C#CCN(C(N)=NCN=C(N)C(=C)C)[C@@H]1CCc2ccccc21.
What is the InChIKey of N'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide?
The InChIKey is PPUUHTFRGKIVKU-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23N5/c1-4-11-23(18(20)22-12-21-17(19)13(2)3)16-10-9-14-7-5-6-8-15(14)16/h1,5-8,16H,2,9-12H2,3H3,(H2,19,21)(H2,20,22)/t16-/m1/s1.
What are the key properties of N'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide?
N'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide has a molecular weight of 309.42 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide is sourced from PubChem (CID 163877068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).