tert-butyl 4-[[4-(2-carbamoylanilino)-2-pyridinyl]amino]piperidine-1-carboxylate

C22H29N5O3 — CID 117077336

IUPACtert-butyl 4-[[4-(2-carbamoylanilino)-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(Nc3ccccc3C(N)=O)ccn2)CC1
InChIInChI=1S/C22H29N5O3/c1-22(2,3)30-21(29)27-12-9-15(10-13-27)26-19-14-16(8-11-24-19)25-18-7-5-4-6-17(18)20(23)28/h4-8,11,14-15H,9-10,12-13H2,1-3H3,(H2,23,28)(H2,24,25,26)
InChIKeySFDHRKPLHPBIPZ-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.74
Rot. Bonds5

About tert-butyl 4-[[4-(2-carbamoylanilino)-2-pyridinyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-(2-carbamoylanilino)-2-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 117077336) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is tert-butyl 4-[[4-(2-carbamoylanilino)-2-pyridinyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(2-carbamoylanilino)-2-pyridinyl]amino]piperidine-1-carboxylate
PubChem CID117077336
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Nametert-butyl 4-[[4-(2-carbamoylanilino)-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(Nc3ccccc3C(N)=O)ccn2)CC1
InChIInChI=1S/C22H29N5O3/c1-22(2,3)30-21(29)27-12-9-15(10-13-27)26-19-14-16(8-11-24-19)25-18-7-5-4-6-17(18)20(23)28/h4-8,11,14-15H,9-10,12-13H2,1-3H3,(H2,23,28)(H2,24,25,26)
InChIKeySFDHRKPLHPBIPZ-UHFFFAOYSA-N
XLogP3.74
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 70209006
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CID 90413447
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
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tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate
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tert-butyl 4-[(2-ethyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 138472256
tert-butyl 4-(quinolin-3-ylamino)piperidine-1-carboxylate
CID 67196651
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-4-carboxylic acid
CID 118918262
tert-butyl 4-[[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 137472260
tert-butyl 4-[(6-propan-2-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 126849465
tert-butyl 4-[3-(2-anilinophenyl)-3-oxopropyl]piperidine-1-carboxylate
CID 58504041

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(2-carbamoylanilino)-2-pyridinyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(2-carbamoylanilino)-2-pyridinyl]amino]piperidine-1-carboxylate (CID 117077336) is tert-butyl 4-[[4-(2-carbamoylanilino)-2-pyridinyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(2-carbamoylanilino)-2-pyridinyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(2-carbamoylanilino)-2-pyridinyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(Nc3ccccc3C(N)=O)ccn2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(2-carbamoylanilino)-2-pyridinyl]amino]piperidine-1-carboxylate?
The InChIKey is SFDHRKPLHPBIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-22(2,3)30-21(29)27-12-9-15(10-13-27)26-19-14-16(8-11-24-19)25-18-7-5-4-6-17(18)20(23)28/h4-8,11,14-15H,9-10,12-13H2,1-3H3,(H2,23,28)(H2,24,25,26).
What are the key properties of tert-butyl 4-[[4-(2-carbamoylanilino)-2-pyridinyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-(2-carbamoylanilino)-2-pyridinyl]amino]piperidine-1-carboxylate has a molecular weight of 411.51 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(2-carbamoylanilino)-2-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 117077336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).