1-[[4-[[(3,5-dimethoxybenzoyl)amino]carbamoyl]phenyl]methyl]-3-propan-2-ylurea

C21H26N4O5 — CID 9328543

IUPAC1-[[4-[[(3,5-dimethoxybenzoyl)amino]carbamoyl]phenyl]methyl]-3-propan-2-ylurea
SMILESCOc1cc(OC)cc(C(=O)NNC(=O)c2ccc(CNC(=O)NC(C)C)cc2)c1
InChIInChI=1S/C21H26N4O5/c1-13(2)23-21(28)22-12-14-5-7-15(8-6-14)19(26)24-25-20(27)16-9-17(29-3)11-18(10-16)30-4/h5-11,13H,12H2,1-4H3,(H,24,26)(H,25,27)(H2,22,23,28)
InChIKeyCLSHNAQHLDFBMT-UHFFFAOYSA-N
MW414.46 g/mol
LogP1.99
Rot. Bonds7

About 1-[[4-[[(3,5-dimethoxybenzoyl)amino]carbamoyl]phenyl]methyl]-3-propan-2-ylurea

1-[[4-[[(3,5-dimethoxybenzoyl)amino]carbamoyl]phenyl]methyl]-3-propan-2-ylurea (PubChem CID 9328543) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-[[4-[[(3,5-dimethoxybenzoyl)amino]carbamoyl]phenyl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[4-[[(3,5-dimethoxybenzoyl)amino]carbamoyl]phenyl]methyl]-3-propan-2-ylurea
PubChem CID9328543
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name1-[[4-[[(3,5-dimethoxybenzoyl)amino]carbamoyl]phenyl]methyl]-3-propan-2-ylurea
SMILESCOc1cc(OC)cc(C(=O)NNC(=O)c2ccc(CNC(=O)NC(C)C)cc2)c1
InChIInChI=1S/C21H26N4O5/c1-13(2)23-21(28)22-12-14-5-7-15(8-6-14)19(26)24-25-20(27)16-9-17(29-3)11-18(10-16)30-4/h5-11,13H,12H2,1-4H3,(H,24,26)(H,25,27)(H2,22,23,28)
InChIKeyCLSHNAQHLDFBMT-UHFFFAOYSA-N
XLogP1.99
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(benzamidocarbamoyl)phenyl]methyl]-3-propan-2-ylurea
CID 40727881
N-methoxy-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 33101638
N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 47116390
1-[[4-[(cyclopropanecarbonylamino)carbamoyl]phenyl]methyl]-3-propan-2-ylurea
CID 9274115
N-ethyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9207204
3,5-dimethoxy-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]benzamide
CID 47043818
1-[(6-methoxynaphthalen-2-yl)methyl]-3-propan-2-ylurea
CID 24612075
methyl 4-[[(3,5-dimethoxybenzoyl)amino]methyl]benzoate
CID 18106671
3,5-dimethoxy-N'-[4-(methylsulfanylmethyl)benzoyl]benzohydrazide
CID 7479678
3,5-dimethoxy-N-[(4-methylphenyl)methyl]benzamide
CID 835462
N-[(4-chlorophenyl)methyl]-3,5-dimethoxybenzamide
CID 1335598
1-[[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-3-propan-2-ylurea
CID 9273655

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[(3,5-dimethoxybenzoyl)amino]carbamoyl]phenyl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[4-[[(3,5-dimethoxybenzoyl)amino]carbamoyl]phenyl]methyl]-3-propan-2-ylurea (CID 9328543) is 1-[[4-[[(3,5-dimethoxybenzoyl)amino]carbamoyl]phenyl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[4-[[(3,5-dimethoxybenzoyl)amino]carbamoyl]phenyl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[4-[[(3,5-dimethoxybenzoyl)amino]carbamoyl]phenyl]methyl]-3-propan-2-ylurea is COc1cc(OC)cc(C(=O)NNC(=O)c2ccc(CNC(=O)NC(C)C)cc2)c1.
What is the InChIKey of 1-[[4-[[(3,5-dimethoxybenzoyl)amino]carbamoyl]phenyl]methyl]-3-propan-2-ylurea?
The InChIKey is CLSHNAQHLDFBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-13(2)23-21(28)22-12-14-5-7-15(8-6-14)19(26)24-25-20(27)16-9-17(29-3)11-18(10-16)30-4/h5-11,13H,12H2,1-4H3,(H,24,26)(H,25,27)(H2,22,23,28).
What are the key properties of 1-[[4-[[(3,5-dimethoxybenzoyl)amino]carbamoyl]phenyl]methyl]-3-propan-2-ylurea?
1-[[4-[[(3,5-dimethoxybenzoyl)amino]carbamoyl]phenyl]methyl]-3-propan-2-ylurea has a molecular weight of 414.46 g/mol, XLogP of 1.99, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[(3,5-dimethoxybenzoyl)amino]carbamoyl]phenyl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 9328543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).