tert-butyl N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate

C22H29N3O3 — CID 44817757

IUPACtert-butyl N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate
SMILESCN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C22H29N3O3/c1-22(2,3)28-21(27)23-14-17-7-6-8-18(13-17)20(26)24-19-11-9-16(10-12-19)15-25(4)5/h6-13H,14-15H2,1-5H3,(H,23,27)(H,24,26)
InChIKeyULSNPRHJFCXTCR-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.03
Rot. Bonds6

About tert-butyl N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate (PubChem CID 44817757) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is tert-butyl N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate
PubChem CID44817757
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Nametert-butyl N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate
SMILESCN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C22H29N3O3/c1-22(2,3)28-21(27)23-14-17-7-6-8-18(13-17)20(26)24-19-11-9-16(10-12-19)15-25(4)5/h6-13H,14-15H2,1-5H3,(H,23,27)(H,24,26)
InChIKeyULSNPRHJFCXTCR-UHFFFAOYSA-N
XLogP4.03
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dichloro-N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]benzamide
CID 25054825
N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4,5-trimethoxybenzamide
CID 25054826
N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-4-methoxy-3-methylbenzamide
CID 25054568
N-(4-aminophenyl)-3-[(dimethylamino)methyl]benzamide
CID 84613744
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate
CID 46525552
tert-butyl N-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methyl]carbamate
CID 86673154
tert-butyl N-[[4-[(3,5-dichloro-4-hydroxybenzoyl)amino]phenyl]methyl]carbamate
CID 143492212
tert-butyl N-[[4-[(4-bromo-3-fluorobenzoyl)amino]phenyl]methyl]carbamate
CID 165118530
tert-butyl N-[4-[[(3-bromobenzoyl)amino]methyl]phenyl]carbamate
CID 141021076
tert-butyl N-[3-[[3-[(3-hydroxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921392
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate (CID 44817757) is tert-butyl N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate is CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of tert-butyl N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate?
The InChIKey is ULSNPRHJFCXTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-22(2,3)28-21(27)23-14-17-7-6-8-18(13-17)20(26)24-19-11-9-16(10-12-19)15-25(4)5/h6-13H,14-15H2,1-5H3,(H,23,27)(H,24,26).
What are the key properties of tert-butyl N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate has a molecular weight of 383.49 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 44817757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).