tert-butyl N-[4-[3-[[2-(dimethylamino)pyridine-3-carbonyl]amino]propyl]phenyl]carbamate

C22H30N4O3 — CID 110425013

IUPACtert-butyl N-[4-[3-[[2-(dimethylamino)pyridine-3-carbonyl]amino]propyl]phenyl]carbamate
SMILESCN(C)c1ncccc1C(=O)NCCCc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H30N4O3/c1-22(2,3)29-21(28)25-17-12-10-16(11-13-17)8-6-15-24-20(27)18-9-7-14-23-19(18)26(4)5/h7,9-14H,6,8,15H2,1-5H3,(H,24,27)(H,25,28)
InChIKeyNPCCFCLADAJNFU-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.86
Rot. Bonds7

About tert-butyl N-[4-[3-[[2-(dimethylamino)pyridine-3-carbonyl]amino]propyl]phenyl]carbamate

tert-butyl N-[4-[3-[[2-(dimethylamino)pyridine-3-carbonyl]amino]propyl]phenyl]carbamate (PubChem CID 110425013) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[[2-(dimethylamino)pyridine-3-carbonyl]amino]propyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-[[2-(dimethylamino)pyridine-3-carbonyl]amino]propyl]phenyl]carbamate
PubChem CID110425013
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Nametert-butyl N-[4-[3-[[2-(dimethylamino)pyridine-3-carbonyl]amino]propyl]phenyl]carbamate
SMILESCN(C)c1ncccc1C(=O)NCCCc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H30N4O3/c1-22(2,3)29-21(28)25-17-12-10-16(11-13-17)8-6-15-24-20(27)18-9-7-14-23-19(18)26(4)5/h7,9-14H,6,8,15H2,1-5H3,(H,24,27)(H,25,28)
InChIKeyNPCCFCLADAJNFU-UHFFFAOYSA-N
XLogP3.86
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)-N-phenylpyridine-3-carboxamide
CID 38885522
tert-butyl N-[4-(7-methyloctyl)phenyl]carbamate
CID 66988932
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CID 102540759
tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate
CID 102540666
tert-butyl N-[[4-[[(2-methylpyridine-3-carbonyl)amino]methyl]phenyl]methyl]carbamate
CID 142274095
tert-butyl N-[[4-[(3-hydroxypyridine-2-carbonyl)amino]phenyl]methyl]carbamate
CID 171505071
N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(dimethylamino)pyridine-3-carboxamide
CID 110311138
tert-butyl N-[2-[4-[[2-(dimethylamino)acetyl]amino]phenyl]ethyl]carbamate
CID 146853096
tert-butyl N-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]carbamate
CID 9268246
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[4-hydroxy-3-(2-phenylethylcarbamoyl)phenyl]carbamate
CID 10665956
tert-butyl N-[4-[2-(diethylamino)-3-pyridinyl]-4-oxobutyl]carbamate
CID 102539931

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[[2-(dimethylamino)pyridine-3-carbonyl]amino]propyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-[[2-(dimethylamino)pyridine-3-carbonyl]amino]propyl]phenyl]carbamate (CID 110425013) is tert-butyl N-[4-[3-[[2-(dimethylamino)pyridine-3-carbonyl]amino]propyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-[[2-(dimethylamino)pyridine-3-carbonyl]amino]propyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-[[2-(dimethylamino)pyridine-3-carbonyl]amino]propyl]phenyl]carbamate is CN(C)c1ncccc1C(=O)NCCCc1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[3-[[2-(dimethylamino)pyridine-3-carbonyl]amino]propyl]phenyl]carbamate?
The InChIKey is NPCCFCLADAJNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-22(2,3)29-21(28)25-17-12-10-16(11-13-17)8-6-15-24-20(27)18-9-7-14-23-19(18)26(4)5/h7,9-14H,6,8,15H2,1-5H3,(H,24,27)(H,25,28).
What are the key properties of tert-butyl N-[4-[3-[[2-(dimethylamino)pyridine-3-carbonyl]amino]propyl]phenyl]carbamate?
tert-butyl N-[4-[3-[[2-(dimethylamino)pyridine-3-carbonyl]amino]propyl]phenyl]carbamate has a molecular weight of 398.51 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-[[2-(dimethylamino)pyridine-3-carbonyl]amino]propyl]phenyl]carbamate is sourced from PubChem (CID 110425013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).