tert-butyl N-[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamate

C20H26N4O2 — CID 126739807

IUPACtert-butyl N-[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)c1cc(-c2ccc(N)cc2N)ccn1
InChIInChI=1S/C20H26N4O2/c1-5-6-17(24-19(25)26-20(2,3)4)18-11-13(9-10-23-18)15-8-7-14(21)12-16(15)22/h5,7-12,17H,1,6,21-22H2,2-4H3,(H,24,25)/t17-/m0/s1
InChIKeySUQIAALKCPZERD-KRWDZBQOSA-N
MW354.45 g/mol
LogP4.05
Rot. Bonds5

About tert-butyl N-[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamate

tert-butyl N-[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamate (PubChem CID 126739807) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamate
PubChem CID126739807
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Nametert-butyl N-[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)c1cc(-c2ccc(N)cc2N)ccn1
InChIInChI=1S/C20H26N4O2/c1-5-6-17(24-19(25)26-20(2,3)4)18-11-13(9-10-23-18)15-8-7-14(21)12-16(15)22/h5,7-12,17H,1,6,21-22H2,2-4H3,(H,24,25)/t17-/m0/s1
InChIKeySUQIAALKCPZERD-KRWDZBQOSA-N
XLogP4.05
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid
CID 141301778
2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-5-nitrobenzoic acid
CID 90313532
[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid
CID 123340008
tert-butyl N-[(1S)-1-[4-[2-amino-4-(methoxycarbonylamino)phenyl]-2-pyridinyl]-2-methylbut-3-enyl]carbamate
CID 140649396
tert-butyl 2-[(3S)-3-[4-(2,4-diaminophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]acetate
CID 140649387
5-amino-1-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]pyrazole-3-carboxylic acid
CID 118277987
tert-butyl N-[(1S)-1-[5-(2-amino-4-cyanophenyl)-3-pyridinyl]but-3-enyl]carbamate
CID 118280006
tert-butyl N-[1-[4-[1-methyl-4-(2-propan-2-ylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 123965117
tert-butyl N-[(1S)-1-[4-[4-(but-3-enoylamino)-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 118277226
tert-butyl N-[(1S)-1-[4-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 131747019
tert-butyl N-[(1S)-1-[4-[(1S,2R)-2-(but-3-enylcarbamoyl)cyclopropyl]-2-pyridinyl]but-3-enyl]carbamate
CID 126537614
tert-butyl 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoate
CID 129080430

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamate (CID 126739807) is tert-butyl N-[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamate is C=CC[C@H](NC(=O)OC(C)(C)C)c1cc(-c2ccc(N)cc2N)ccn1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamate?
The InChIKey is SUQIAALKCPZERD-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-5-6-17(24-19(25)26-20(2,3)4)18-11-13(9-10-23-18)15-8-7-14(21)12-16(15)22/h5,7-12,17H,1,6,21-22H2,2-4H3,(H,24,25)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamate?
tert-butyl N-[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamate has a molecular weight of 354.45 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamate is sourced from PubChem (CID 126739807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).