1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylurea

C20H35N5O4 — CID 19869522

IUPAC1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylurea
SMILESCC(C)N(CCOc1ccc([N+](=O)[O-])cc1)C(=O)N(CCN(C)C)CCN(C)C
InChIInChI=1S/C20H35N5O4/c1-17(2)24(15-16-29-19-9-7-18(8-10-19)25(27)28)20(26)23(13-11-21(3)4)14-12-22(5)6/h7-10,17H,11-16H2,1-6H3
InChIKeyBTZYRHQEHDSEMD-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.23
Rot. Bonds12

About 1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylurea

1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylurea (PubChem CID 19869522) has the molecular formula C20H35N5O4 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylurea
PubChem CID19869522
Molecular FormulaC20H35N5O4
Molecular Weight409.53 g/mol
Exact Mass409.27
IUPAC Name1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylurea
SMILESCC(C)N(CCOc1ccc([N+](=O)[O-])cc1)C(=O)N(CCN(C)C)CCN(C)C
InChIInChI=1S/C20H35N5O4/c1-17(2)24(15-16-29-19-9-7-18(8-10-19)25(27)28)20(26)23(13-11-21(3)4)14-12-22(5)6/h7-10,17H,11-16H2,1-6H3
InChIKeyBTZYRHQEHDSEMD-UHFFFAOYSA-N
XLogP2.23
TPSA82.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyano-1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylguanidine
CID 18637463
3-(4-nitrophenoxy)propanoate
CID 6993075
N,N-dimethyl-2-[4-[2-(4-nitrophenyl)but-1-enyl]phenoxy]ethanamine
CID 155387299
N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(4-nitrophenoxy)acetamide
CID 27811305
N-butan-2-yl-N-methyl-2-(4-nitrophenoxy)acetamide
CID 75872502
N-[2-(4-fluorophenoxy)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 46637984
N,N-bis[(4-nitrophenoxy)methyl]acetamide
CID 4167536
acetyl 3-(4-nitrophenoxy)propanoate
CID 174384250
1-[(4-fluorophenyl)methyl]-3-methyl-1-[2-(4-nitrophenoxy)ethyl]urea
CID 67809437
N-(1-hydroxypropan-2-yl)-N-methyl-2-(4-nitrophenoxy)acetamide
CID 112704729
propan-2-yl 6-(4-nitrophenoxy)-2-oxohexanoate
CID 18370961
[(2R)-butan-2-yl]-[2-(4-nitrophenoxy)ethyl]azanium
CID 2182560

Frequently Asked Questions

What is the IUPAC name of 1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylurea?
The IUPAC name of 1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylurea (CID 19869522) is 1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylurea.
What is the SMILES notation for 1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylurea?
The canonical SMILES for 1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylurea is CC(C)N(CCOc1ccc([N+](=O)[O-])cc1)C(=O)N(CCN(C)C)CCN(C)C.
What is the InChIKey of 1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylurea?
The InChIKey is BTZYRHQEHDSEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O4/c1-17(2)24(15-16-29-19-9-7-18(8-10-19)25(27)28)20(26)23(13-11-21(3)4)14-12-22(5)6/h7-10,17H,11-16H2,1-6H3.
What are the key properties of 1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylurea?
1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylurea has a molecular weight of 409.53 g/mol, XLogP of 2.23, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylurea is sourced from PubChem (CID 19869522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).