3-[1-(dimethylamino)propan-2-ylcarbamoylamino]-4-methoxybenzoic acid

C14H21N3O4 — CID 82940017

IUPAC3-[1-(dimethylamino)propan-2-ylcarbamoylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)NC(C)CN(C)C
InChIInChI=1S/C14H21N3O4/c1-9(8-17(2)3)15-14(20)16-11-7-10(13(18)19)5-6-12(11)21-4/h5-7,9H,8H2,1-4H3,(H,18,19)(H2,15,16,20)
InChIKeyNIIMIENWKYSCMS-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.47
Rot. Bonds6

About 3-[1-(dimethylamino)propan-2-ylcarbamoylamino]-4-methoxybenzoic acid

3-[1-(dimethylamino)propan-2-ylcarbamoylamino]-4-methoxybenzoic acid (PubChem CID 82940017) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[1-(dimethylamino)propan-2-ylcarbamoylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[1-(dimethylamino)propan-2-ylcarbamoylamino]-4-methoxybenzoic acid
PubChem CID82940017
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name3-[1-(dimethylamino)propan-2-ylcarbamoylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)NC(C)CN(C)C
InChIInChI=1S/C14H21N3O4/c1-9(8-17(2)3)15-14(20)16-11-7-10(13(18)19)5-6-12(11)21-4/h5-7,9H,8H2,1-4H3,(H,18,19)(H2,15,16,20)
InChIKeyNIIMIENWKYSCMS-UHFFFAOYSA-N
XLogP1.47
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-3-(2-methylpropanoylamino)benzoic acid
CID 63742748
3-(butan-2-ylamino)-4-methoxybenzoic acid
CID 63742955
4-methoxy-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 63744816
4-methoxy-3-(propylcarbamoylamino)benzoic acid
CID 63744455
3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid
CID 63744628
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid
CID 63742251
4-methoxy-3-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid
CID 63742611
3-amino-N-[1-(dimethylamino)propan-2-yl]-4-methoxybenzamide
CID 82945494
4-methoxy-3-(prop-2-enylcarbamoylamino)benzoic acid
CID 63742260
4-methoxy-3-(4-methylpentanoylcarbamothioylamino)benzoic acid
CID 28686747
3-[(2-ethoxy-2-oxoethyl)carbamoylamino]-4-methoxybenzoic acid
CID 63744645
5-chloro-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid
CID 82938792

Frequently Asked Questions

What is the IUPAC name of 3-[1-(dimethylamino)propan-2-ylcarbamoylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[1-(dimethylamino)propan-2-ylcarbamoylamino]-4-methoxybenzoic acid (CID 82940017) is 3-[1-(dimethylamino)propan-2-ylcarbamoylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[1-(dimethylamino)propan-2-ylcarbamoylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[1-(dimethylamino)propan-2-ylcarbamoylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NC(=O)NC(C)CN(C)C.
What is the InChIKey of 3-[1-(dimethylamino)propan-2-ylcarbamoylamino]-4-methoxybenzoic acid?
The InChIKey is NIIMIENWKYSCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-9(8-17(2)3)15-14(20)16-11-7-10(13(18)19)5-6-12(11)21-4/h5-7,9H,8H2,1-4H3,(H,18,19)(H2,15,16,20).
What are the key properties of 3-[1-(dimethylamino)propan-2-ylcarbamoylamino]-4-methoxybenzoic acid?
3-[1-(dimethylamino)propan-2-ylcarbamoylamino]-4-methoxybenzoic acid has a molecular weight of 295.34 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(dimethylamino)propan-2-ylcarbamoylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 82940017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).