tert-butyl N-[4-[6-(diaminomethylideneamino)-2-methyl-3-pyridinyl]phenyl]carbamate

C18H23N5O2 — CID 123663505

IUPACtert-butyl N-[4-[6-(diaminomethylideneamino)-2-methyl-3-pyridinyl]phenyl]carbamate
SMILESCc1nc(N=C(N)N)ccc1-c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H23N5O2/c1-11-14(9-10-15(21-11)23-16(19)20)12-5-7-13(8-6-12)22-17(24)25-18(2,3)4/h5-10H,1-4H3,(H,22,24)(H4,19,20,21,23)
InChIKeyJYMBOGLCOBWYBU-UHFFFAOYSA-N
MW341.42 g/mol
LogP3.31
Rot. Bonds3

About tert-butyl N-[4-[6-(diaminomethylideneamino)-2-methyl-3-pyridinyl]phenyl]carbamate

tert-butyl N-[4-[6-(diaminomethylideneamino)-2-methyl-3-pyridinyl]phenyl]carbamate (PubChem CID 123663505) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is tert-butyl N-[4-[6-(diaminomethylideneamino)-2-methyl-3-pyridinyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[6-(diaminomethylideneamino)-2-methyl-3-pyridinyl]phenyl]carbamate
PubChem CID123663505
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Nametert-butyl N-[4-[6-(diaminomethylideneamino)-2-methyl-3-pyridinyl]phenyl]carbamate
SMILESCc1nc(N=C(N)N)ccc1-c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H23N5O2/c1-11-14(9-10-15(21-11)23-16(19)20)12-5-7-13(8-6-12)22-17(24)25-18(2,3)4/h5-10H,1-4H3,(H,22,24)(H4,19,20,21,23)
InChIKeyJYMBOGLCOBWYBU-UHFFFAOYSA-N
XLogP3.31
TPSA115.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 53218743
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl N-[4-[6-(4-methoxy-3-methyl-2-pyridinyl)-1,2,4,5-tetrazin-3-yl]phenyl]carbamate
CID 176851074
tert-butyl N-[4-(6-oxo-1H-pyrimidin-5-yl)phenyl]carbamate
CID 122200488
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
tert-butyl N-[4-(2-amino-4-pyridinyl)phenyl]carbamate
CID 140874182
tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate
CID 86597246
tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
CID 163359763
tert-butyl N-[4-[(E)-hydrazinylidenemethyl]phenyl]carbamate
CID 140873567
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carboxylate
CID 53393346
tert-butyl N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chlorophenyl]carbamate
CID 168603882
tert-butyl N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]carbamate
CID 65142786

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[6-(diaminomethylideneamino)-2-methyl-3-pyridinyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[6-(diaminomethylideneamino)-2-methyl-3-pyridinyl]phenyl]carbamate (CID 123663505) is tert-butyl N-[4-[6-(diaminomethylideneamino)-2-methyl-3-pyridinyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[6-(diaminomethylideneamino)-2-methyl-3-pyridinyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[6-(diaminomethylideneamino)-2-methyl-3-pyridinyl]phenyl]carbamate is Cc1nc(N=C(N)N)ccc1-c1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[6-(diaminomethylideneamino)-2-methyl-3-pyridinyl]phenyl]carbamate?
The InChIKey is JYMBOGLCOBWYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-11-14(9-10-15(21-11)23-16(19)20)12-5-7-13(8-6-12)22-17(24)25-18(2,3)4/h5-10H,1-4H3,(H,22,24)(H4,19,20,21,23).
What are the key properties of tert-butyl N-[4-[6-(diaminomethylideneamino)-2-methyl-3-pyridinyl]phenyl]carbamate?
tert-butyl N-[4-[6-(diaminomethylideneamino)-2-methyl-3-pyridinyl]phenyl]carbamate has a molecular weight of 341.42 g/mol, XLogP of 3.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[6-(diaminomethylideneamino)-2-methyl-3-pyridinyl]phenyl]carbamate is sourced from PubChem (CID 123663505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).