2-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid

C19H25N5O3 — CID 143713573

IUPAC2-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid
SMILESCCCCC(N)(NCc1ccc(NC(=O)Nc2ccncc2)cc1)C(=O)O
InChIInChI=1S/C19H25N5O3/c1-2-3-10-19(20,17(25)26)22-13-14-4-6-15(7-5-14)23-18(27)24-16-8-11-21-12-9-16/h4-9,11-12,22H,2-3,10,13,20H2,1H3,(H,25,26)(H2,21,23,24,27)
InChIKeyBLDCHNUHJVRPRN-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.74
Rot. Bonds9

About 2-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid

2-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid (PubChem CID 143713573) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid.

Molecular Properties

Compound Name2-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid
PubChem CID143713573
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name2-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid
SMILESCCCCC(N)(NCc1ccc(NC(=O)Nc2ccncc2)cc1)C(=O)O
InChIInChI=1S/C19H25N5O3/c1-2-3-10-19(20,17(25)26)22-13-14-4-6-15(7-5-14)23-18(27)24-16-8-11-21-12-9-16/h4-9,11-12,22H,2-3,10,13,20H2,1H3,(H,25,26)(H2,21,23,24,27)
InChIKeyBLDCHNUHJVRPRN-UHFFFAOYSA-N
XLogP2.74
TPSA129.37 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-(benzylamino)pentanedioic acid
CID 19080242
(2S)-6-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid
CID 69111265
1-(4-butylphenyl)-3-(pyridine-4-carbonylamino)urea
CID 86577325
ethyl 4-[(pyridin-4-ylcarbamoylamino)methyl]benzoate
CID 108892768
1-(4-butylphenyl)-3-(4-ethylphenyl)urea
CID 4616049
1-methyl-3-[4-(pyridin-4-ylmethylamino)phenyl]urea
CID 43744357
N-[4-(ethylaminomethyl)phenyl]pyridine-4-carboxamide
CID 106910118
2-amino-2-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 110460952
1-(4-butylphenyl)-3-pyrazin-2-ylurea
CID 17263249
1-pyridin-4-yl-3-[[4-(sulfamoylmethyl)phenyl]methyl]urea
CID 53498818
1-(4-bromophenyl)-3-pyridin-4-ylurea
CID 677050
4-[(4-ethylphenyl)carbamoylamino]benzoic acid
CID 23551476

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid?
The IUPAC name of 2-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid (CID 143713573) is 2-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid.
What is the SMILES notation for 2-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid?
The canonical SMILES for 2-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid is CCCCC(N)(NCc1ccc(NC(=O)Nc2ccncc2)cc1)C(=O)O.
What is the InChIKey of 2-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid?
The InChIKey is BLDCHNUHJVRPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-2-3-10-19(20,17(25)26)22-13-14-4-6-15(7-5-14)23-18(27)24-16-8-11-21-12-9-16/h4-9,11-12,22H,2-3,10,13,20H2,1H3,(H,25,26)(H2,21,23,24,27).
What are the key properties of 2-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid?
2-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid has a molecular weight of 371.44 g/mol, XLogP of 2.74, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid is sourced from PubChem (CID 143713573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).